2264 Galena (PbS)

(Previous)    Lead silicate (PbSiO3) (ICSD 250220)
(Back)          Elements: Pb 1 S 1 (Z = 32)     (Periodic Table)
(Next)          Anglesite (PbSO4) (ICSD 109432)
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     5.94   5.94   5.94  90.00  90.00  90.00     26.13  7.601           18.0 calc'd using PM7
                                       PM7:     6.60   6.61   6.60  91.25  90.84  90.36     36.00  5.518            9.2 calc'd using PM7 (ref:   -24.0)
                                       PM6:     5.87   5.87   5.87  90.00  90.00  90.00     25.30  7.853          -24.8 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
  X-Ray data set:
GRADIENTS 1SCF MERS=(4,4,4) BCC GRADIENTS
 Galena (PbS)
 h=-24.0 hr=crc05 Pb-S = 2.57
 Pb     0.00000000 +1    0.0000000 +1    0.0000000 +1     0     0     0
  S     2.57000000 +1    0.0000000 +1    0.0000000 +1     1     0     0
 Pb     7.71000000 +1   38.9424410 +1    0.0000000 +1     2     1     0
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1     3     2     1
 Pb     4.92117500 +1   58.5178460 +1  -30.0000000 +1     4     3     1
  S     2.57000000 +1   58.5178460 +1  180.0000000 +1     5     4     3
 Pb     7.71000000 +1   38.9424410 +1  120.0000000 +1     6     5     1
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1     7     6     5
 Pb     8.77822100 +1   95.6004090 +1  -73.8978860 +1     8     7     3
  S     2.57000000 +1   95.6004090 +1  180.0000000 +1     9     8     7
 Pb     7.71000000 +1   38.9424410 +1   30.0000000 +1    10     9     5
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    11    10     9
 Pb     4.92117500 +1   58.5178460 +1  -90.0000000 +1    12    11     5
  S     2.57000000 +1   58.5178460 +1  180.0000000 +1    13    12    11
 Pb     7.71000000 +1   38.9424410 +1  120.0000000 +1    14    13     9
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    15    14    13
 Pb     9.72986300 +1  116.1182670 +1   13.8978860 +1    16    15    11
  S     2.57000000 +1  116.1182670 +1  180.0000000 +1    17    16    15
 Pb     7.71000000 +1   38.9424410 +1  -90.0000000 +1    18    17     5
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    19    18    17
 Pb     8.77822100 +1   95.6004090 +1   46.1021140 +1    20    19     3
  S     2.57000000 +1   95.6004090 +1  180.0000000 +1    21    20    19
 Pb     7.71000000 +1   38.9424410 +1  -90.0000000 +1    22    21     9
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    23    22    21
 Pb     4.92117500 +1   58.5178460 +1   30.0000000 +1    24    23     5
  S     2.57000000 +1   58.5178460 +1  180.0000000 +1    25    24    23
 Pb     7.71000000 +1   38.9424410 +1 -120.0000000 +1    26    25     9
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    27    26    25
 Pb     8.77822100 +1   95.6004090 +1   46.1021140 +1    28    27    11
  S     2.57000000 +1   95.6004090 +1  180.0000000 +1    29    28    27
 Pb     7.71000000 +1   38.9424410 +1   30.0000000 +1    30    29    25
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    31    30    29
 Pb     9.72986300 +1  116.1182670 +1  133.8978860 +1    32    31    13
  S     2.57000000 +1  116.1182670 +1  180.0000000 +1    33    32    31
 Pb     7.71000000 +1   38.9424410 +1  -90.0000000 +1    34    33    21
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    35    34    33
 Pb     4.92117500 +1   58.5178460 +1   60.0000000 +1    36    35    23
  S     2.57000000 +1   58.5178460 +1  180.0000000 +1    37    36    35
 Pb     7.71000000 +1   38.9424410 +1  -90.0000000 +1    38    37    25
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    39    38    37
 Pb     8.77822100 +1   95.6004090 +1   76.1021140 +1    40    39    27
  S     2.57000000 +1   95.6004090 +1  -28.2724940 +1    41    40    19
 Pb     7.71000000 +1   38.9424410 +1  -90.0000000 +1    42    41    29
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    43    42    41
 Pb     4.92117500 +1   58.5178460 +1  -90.0000000 +1    44    43    37
  S     2.57000000 +1   58.5178460 +1  180.0000000 +1    45    44    43
 Pb     7.71000000 +1   38.9424410 +1   30.0000000 +1    46    45    43
  S     2.57000000 +1   38.9424410 +1    0.0000000 +1    47    46    25
 Pb     9.72986300 +1  116.1182670 +1  133.8978860 +1    48    47    31
  S     2.57000000 +1  116.1182670 +1   65.4161090 +1    49    48    27
 Pb     7.71000000 +1   38.9424410 +1 -120.0000000 +1    50    49    33
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    51    50    49
 Pb     8.77822100 +1   95.6004090 +1   76.1021140 +1    52    51    39
  S     2.57000000 +1   95.6004090 +1  180.0000000 +1    53    52    51
 Pb     7.71000000 +1   38.9424410 +1  -90.0000000 +1    54    53    41
  S     2.57000000 +1   38.9424410 +1  180.0000000 +1    55    54    53
 Pb     4.92117500 +1   58.5178460 +1   60.0000000 +1    56    55    43
  S     2.57000000 +1   58.5178460 +1  -33.5573100 +1    57    56    37
 Pb     7.71000000 +1   38.9424410 +1  -90.0000000 +1    58    57    45
  S     2.57000000 +1   38.9424410 +1    0.0000000 +1    59    58    37
 Pb     8.77822100 +1   95.6004090 +1  -73.8978860 +1    60    59    55
  S     2.57000000 +1   95.6004090 +1  180.0000000 +1    61    60    59
 Pb     7.71000000 +1   38.9424410 +1   30.0000000 +1    62    61    57
  S     2.57000000 +1   38.9424410 +1    0.0000000 +1    63    62    41
 XX     4.19679200 +1  122.9789620 +1 -143.4132240 +1     7     6     5
 XX     4.19679200 +1  103.8302250 +1  -88.6167320 +1    29    28    27
 XX     4.19679200 +1   76.1697750 +1   91.3832680 +1    53    52    51
 Tv    11.87032200 +1    0.0000000 +1    0.0000000 +1     1    65     2
 Tv    11.87032200 +1    0.0000000 +1    0.0000000 +1     1    66     2
 Tv    11.87032200 +1    0.0000000 +1    0.0000000 +1     1    67     2
 

  Optimized PM7 data set:
GRADIENTS MERS=(4,4,4) BCC GNORM=4
 Galena (PbS)
 h=-24.0 hr=crc05 Pb-S = 2.57
 Pb     0.68377649 +1  -0.00069519 +1   0.01030618 +1
  S     3.48370994 +1  -0.01633893 +1   0.03788003 +1
 Pb    -3.09469999 +1   5.32099656 +1   0.02333220 +1
  S    -0.25029368 +1   5.33833830 +1   0.01003869 +1
 Pb    -3.09233312 +1   1.33464677 +1   2.33347301 +1
  S    -0.25716878 +1   1.37022313 +1   2.39781505 +1
 Pb    -6.90699207 +1   6.72527027 +1   2.31050084 +1
  S    -4.05204199 +1   6.70655201 +1   2.39715277 +1
 Pb    -3.12942256 +1  -2.71940239 +1   4.64647002 +1
  S    -0.28760315 +1  -2.74242469 +1   4.62019724 +1
 Pb    -6.91739650 +1   2.65495798 +1   4.62682232 +1
  S    -4.06796058 +1   2.65940328 +1   4.66669333 +1
 Pb    -6.87248590 +1  -1.28902575 +1   7.04410240 +1
  S    -4.04420219 +1  -1.31075784 +1   6.99279009 +1
 Pb   -10.70178501 +1   3.99973316 +1   7.07440152 +1
  S    -7.88228146 +1   4.00788597 +1   6.96725720 +1
 Pb    -3.01768812 +1   1.33486093 +1  -2.35494685 +1
  S    -0.16095383 +1   1.35654124 +1  -2.38395165 +1
 Pb    -6.90158829 +1   6.71026501 +1  -2.34610110 +1
  S    -4.04342502 +1   6.58103271 +1  -2.36554713 +1
 Pb    -3.11569014 +1  -2.65013131 +1  -0.03737494 +1
  S    -0.28138919 +1  -2.73739556 +1  -0.06236641 +1
 Pb    -6.86049838 +1   2.68342375 +1  -0.01932440 +1
  S    -3.99942748 +1   2.64622608 +1  -0.03370009 +1
 Pb    -6.90882363 +1  -1.32673216 +1   2.33536860 +1
  S    -4.04518388 +1  -1.34458795 +1   2.33459525 +1
 Pb   -10.68019860 +1   4.05049719 +1   2.30920012 +1
  S    -7.83187911 +1   4.01504448 +1   2.29241783 +1
 Pb    -6.87595730 +1  -5.33466064 +1   4.67037856 +1
  S    -4.03973212 +1  -5.46525697 +1   4.65275562 +1
 Pb   -10.71742814 +1  -0.01963603 +1   4.67761049 +1
  S    -7.89337713 +1  -0.01790872 +1   4.66125322 +1
 Pb    -3.07856002 +1  -2.67215053 +1  -4.66812225 +1
  S    -0.20390537 +1  -2.69343135 +1  -4.71952357 +1
 Pb    -6.88774339 +1   2.65676799 +1  -4.60108467 +1
  S    -4.03095830 +1   2.63742500 +1  -4.66030460 +1
 Pb    -6.90580458 +1  -1.33053277 +1  -2.32151490 +1
  S    -4.04925285 +1  -1.31734192 +1  -2.38985364 +1
 Pb   -10.72961851 +1   4.01891776 +1  -2.25918348 +1
  S    -7.88697594 +1   4.02107962 +1  -2.31420236 +1
 Pb    -6.90364052 +1  -5.31802975 +1  -0.01858049 +1
  S    -4.02426675 +1  -5.34706351 +1  -0.02394362 +1
 Pb   -10.69441065 +1  -0.00758304 +1  -0.00616625 +1
  S    -7.82536983 +1   0.02599033 +1   0.00506047 +1
 Pb   -10.72183720 +1  -3.96695054 +1   2.37876744 +1
  S    -7.88224060 +1  -3.99351224 +1   2.30089721 +1
 Pb   -14.46898521 +1   1.39947113 +1   2.39114636 +1
  S   -11.65381772 +1   1.34717302 +1   2.28689402 +1
 Pb    -6.90317392 +1  -1.31246909 +1  -6.97093007 +1
  S    -4.08602293 +1  -1.28963928 +1  -6.95586254 +1
 Pb   -10.64414325 +1   4.03721183 +1  -6.84779499 +1
  S    -7.81816738 +1   3.99526722 +1  -6.93761238 +1
 Pb    -6.93257546 +1  -5.38816252 +1  -4.67726310 +1
  S    -4.09359903 +1  -5.37337270 +1  -4.57302242 +1
 Pb   -10.73395680 +1  -0.02354135 +1  -4.65626410 +1
  S    -7.91431036 +1   0.00045869 +1  -4.59994606 +1
 Pb   -10.71206329 +1  -3.98754751 +1  -2.35209393 +1
  S    -7.89332747 +1  -4.00430728 +1  -2.35288387 +1
 Pb   -14.53012237 +1   1.37112625 +1  -2.36547678 +1
  S   -11.73981029 +1   1.31043427 +1  -2.29640021 +1
 Pb   -10.69069091 +1  -8.01216753 +1   0.03623208 +1
  S    -7.88419131 +1  -7.99581806 +1   0.01348788 +1
 Pb   -14.51761007 +1  -2.67688721 +1   0.02511964 +1
  S   -11.74008823 +1  -2.65698199 +1   0.01377342 +1
 Tv    -7.54297834 +1  10.83831690 +1   0.03873308 +1 
 Tv    -7.52007256 +1  -5.36753671 +1   9.45453333 +1 
 Tv    -7.48758432 +1  -5.41442874 +1  -9.43163105 +1 
 

  Optimized PM6 data set:
 MERS=(4,4,4) BCC GNORM=5 SYMMETRY PM6
 Galena (PbS)
 h=-24.0 hr=crc05 Pb-S = 2.57
 Pb     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.54226198 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Pb     7.62678593 +0   38.9424410 +0    0.0000000 +0     2     1     0
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0     3     2     1
 Pb     4.86806106 +0   58.5178460 +0  -30.0000000 +0     4     3     1
  S     2.54226198 +0   58.5178460 +0  180.0000000 +0     5     4     3
 Pb     7.62678593 +0   38.9424410 +0  120.0000000 +0     6     5     1
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0     7     6     5
 Pb     8.68347777 +0   95.6004090 +0  -73.8978860 +0     8     7     3
  S     2.54226198 +0   95.6004090 +0  180.0000000 +0     9     8     7
 Pb     7.62678593 +0   38.9424410 +0   30.0000000 +0    10     9     5
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    11    10     9
 Pb     4.86806106 +0   58.5178460 +0  -90.0000000 +0    12    11     5
  S     2.54226198 +0   58.5178460 +0  180.0000000 +0    13    12    11
 Pb     7.62678593 +0   38.9424410 +0  120.0000000 +0    14    13     9
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    15    14    13
 Pb     9.62484851 +0  116.1182670 +0   13.8978860 +0    16    15    11
  S     2.54226198 +0  116.1182670 +0  180.0000000 +0    17    16    15
 Pb     7.62678593 +0   38.9424410 +0  -90.0000000 +0    18    17     5
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    19    18    17
 Pb     8.68347777 +0   95.6004090 +0   46.1021140 +0    20    19     3
  S     2.54226198 +0   95.6004090 +0  180.0000000 +0    21    20    19
 Pb     7.62678593 +0   38.9424410 +0  -90.0000000 +0    22    21     9
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    23    22    21
 Pb     4.86806106 +0   58.5178460 +0   30.0000000 +0    24    23     5
  S     2.54226198 +0   58.5178460 +0  180.0000000 +0    25    24    23
 Pb     7.62678593 +0   38.9424410 +0 -120.0000000 +0    26    25     9
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    27    26    25
 Pb     8.68347777 +0   95.6004090 +0   46.1021140 +0    28    27    11
  S     2.54226198 +0   95.6004090 +0  180.0000000 +0    29    28    27
 Pb     7.62678593 +0   38.9424410 +0   30.0000000 +0    30    29    25
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    31    30    29
 Pb     9.62484851 +0  116.1182670 +0  133.8978860 +0    32    31    13
  S     2.54226198 +0  116.1182670 +0  180.0000000 +0    33    32    31
 Pb     7.62678593 +0   38.9424410 +0  -90.0000000 +0    34    33    21
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    35    34    33
 Pb     4.86806106 +0   58.5178460 +0   60.0000000 +0    36    35    23
  S     2.54226198 +0   58.5178460 +0  180.0000000 +0    37    36    35
 Pb     7.62678593 +0   38.9424410 +0  -90.0000000 +0    38    37    25
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    39    38    37
 Pb     8.68347777 +0   95.6004090 +0   76.1021140 +0    40    39    27
  S     2.54226198 +0   95.6004090 +0  -28.2724940 +0    41    40    19
 Pb     7.62678593 +0   38.9424410 +0  -90.0000000 +0    42    41    29
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    43    42    41
 Pb     4.86806106 +0   58.5178460 +0  -90.0000000 +0    44    43    37
  S     2.54226198 +0   58.5178460 +0  180.0000000 +0    45    44    43
 Pb     7.62678593 +0   38.9424410 +0   30.0000000 +0    46    45    43
  S     2.54226198 +0   38.9424410 +0    0.0000000 +0    47    46    25
 Pb     9.62484851 +0  116.1182670 +0  133.8978860 +0    48    47    31
  S     2.54226198 +0  116.1182670 +0   65.4161090 +0    49    48    27
 Pb     7.62678593 +0   38.9424410 +0 -120.0000000 +0    50    49    33
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    51    50    49
 Pb     8.68347777 +0   95.6004090 +0   76.1021140 +0    52    51    39
  S     2.54226198 +0   95.6004090 +0  180.0000000 +0    53    52    51
 Pb     7.62678593 +0   38.9424410 +0  -90.0000000 +0    54    53    41
  S     2.54226198 +0   38.9424410 +0  180.0000000 +0    55    54    53
 Pb     4.86806106 +0   58.5178460 +0   60.0000000 +0    56    55    43
  S     2.54226198 +0   58.5178460 +0  -33.5573100 +0    57    56    37
 Pb     7.62678593 +0   38.9424410 +0  -90.0000000 +0    58    57    45
  S     2.54226198 +0   38.9424410 +0    0.0000000 +0    59    58    37
 Pb     8.68347777 +0   95.6004090 +0  -73.8978860 +0    60    59    55
  S     2.54226198 +0   95.6004090 +0  180.0000000 +0    61    60    59
 Pb     7.62678593 +0   38.9424410 +0   30.0000000 +0    62    61    57
  S     2.54226198 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     4.15149642 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     4.15149642 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     4.15149642 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv    11.74220509 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv    11.74220509 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv    11.74220509 +0    0.0000000 +0    0.0000000 +0     1    67     2