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