Stibnite
Caracas R, Gonze X
Physics and Chemistry of Minerals 32 (2005) 295-300
First-principles study of the electronic properties of A2B3 minerals,
with A=Bi,Sb and B=S,Se
Note: Hypothetical sulphosalt structure derived from density functional theory
_database_code_amcsd 0008966
CELL PARAMETERS: 11.3110 3.8360 11.2290 90.000 90.000 90.000
SPACE GROUP: Pnma
X-RAY WAVELENGTH: 1.541838
Cell Volume: 487.215
Density (g/cm3): 4.631
MAX. ABS. INTENSITY / VOLUME**2: 38.11652223
RIR: 2.680
RIR based on corundum from Acta Crystallographica A38 (1982) 733-739
2-THETA INTENSITY D-SPACING H K L Multiplicity
11.10 9.20 7.9689 1 0 1 4
15.67 31.58 5.6555 2 0 0 2
15.78 8.55 5.6145 0 0 2 2
17.56 56.96 5.0510 2 0 1 4
17.64 3.13 5.0290 1 0 2 4
22.31 27.46 3.9845 2 0 2 4
24.52 22.02 3.6300 0 1 1 4
24.91 63.32 3.5742 3 0 1 4
25.06 64.69 3.5535 1 0 3 4
25.78 27.01 3.4564 1 1 1 8
28.11 12.80 3.1746 2 1 0 4
28.52 23.79 3.1301 3 0 2 4
28.60 14.68 3.1213 2 0 3 4
29.23 18.59 3.0549 2 1 1 8
29.28 92.68 3.0500 1 1 2 8
32.40 100.00 2.7635 2 1 2 8
32.87 3.05 2.7246 1 0 4 4
33.45 44.28 2.6790 0 1 3 4
33.74 1.46 2.6563 3 0 3 4
34.29 3.68 2.6150 3 1 1 8
34.40 19.88 2.6069 1 1 3 8
35.55 43.66 2.5255 4 0 2 4
35.71 11.31 2.5145 2 0 4 4
37.07 18.06 2.4252 3 1 2 8
39.59 24.25 2.2761 4 1 0 4
39.96 4.17 2.2563 4 0 3 4
40.04 7.78 2.2517 3 0 4 4
40.43 28.41 2.2308 4 1 1 8
40.61 8.99 2.2213 1 1 4 8
40.97 3.06 2.2028 1 0 5 4
41.34 3.55 2.1838 3 1 3 8
42.87 2.25 2.1094 4 1 2 8
43.01 17.10 2.1030 2 1 4 8
43.11 16.03 2.0983 5 0 2 4
43.35 9.47 2.0873 2 0 5 4
45.53 6.69 1.9922 4 0 4 4
46.71 5.07 1.9448 4 1 3 8
46.78 42.41 1.9418 3 1 4 8
46.88 27.93 1.9381 0 1 5 4
46.93 1.68 1.9361 5 0 3 4
47.10 15.75 1.9295 3 0 5 4
47.35 7.18 1.9199 5 1 1 8
47.40 33.03 1.9180 0 2 0 2
47.60 2.08 1.9102 1 1 5 8
48.28 5.58 1.8852 6 0 0 2
48.65 5.05 1.8715 0 0 6 2
49.00 3.05 1.8591 6 0 1 4
49.36 5.89 1.8464 1 0 6 4
49.51 3.01 1.8409 5 1 2 8
50.23 2.69 1.8164 2 2 0 4
50.93 5.65 1.7931 2 2 1 8
51.11 1.38 1.7871 6 0 2 4
51.43 3.12 1.7767 2 0 6 4
52.00 4.00 1.7586 4 0 5 4
52.98 18.97 1.7284 5 1 3 8
52.99 4.89 1.7282 2 2 2 8
53.13 9.18 1.7237 3 1 5 8
54.21 27.81 1.6919 6 1 0 4
54.28 13.37 1.6900 3 2 1 8
54.36 14.06 1.6878 1 2 3 8
54.50 5.70 1.6837 6 0 3 4
55.21 1.76 1.6637 1 1 6 8
56.25 5.30 1.6354 3 2 2 8
56.30 3.66 1.6341 2 2 3 8
57.13 1.34 1.6122 2 1 6 8
57.66 1.85 1.5986 4 1 5 8
58.88 1.20 1.5684 1 2 4 8
59.20 2.47 1.5607 4 0 6 4
59.53 1.92 1.5528 7 0 2 4
59.94 10.40 1.5433 2 0 7 4
60.01 2.01 1.5417 6 1 3 8
60.25 2.47 1.5361 3 1 6 8
60.62 15.40 1.5274 4 2 2 8
60.73 3.95 1.5250 2 2 4 8
62.62 5.36 1.4835 7 0 3 4
62.96 3.35 1.4762 7 1 1 8
63.68 1.77 1.4613 4 2 3 8
63.74 3.38 1.4601 3 2 4 8
64.41 1.36 1.4465 1 2 5 8
64.46 2.34 1.4456 4 1 6 8
64.54 5.42 1.4439 6 0 5 4
64.64 1.71 1.4420 5 0 6 4
64.77 1.72 1.4394 7 1 2 8
65.16 8.26 1.4317 2 1 7 8
65.99 7.69 1.4157 5 2 2 8
66.17 4.50 1.4123 2 2 5 8
66.63 2.14 1.4036 0 0 8 2
66.67 1.67 1.4028 8 0 1 4
66.80 4.05 1.4004 7 0 4 4
67.72 1.04 1.3837 7 1 3 8
67.83 3.47 1.3817 4 2 4 8
69.05 8.50 1.3603 3 2 5 8
69.57 5.65 1.3513 6 1 5 8
69.98 3.15 1.3445 6 2 0 4
70.27 2.89 1.3395 0 2 6 4
70.55 1.76 1.3349 6 2 1 8
70.84 3.41 1.3302 1 2 6 8
72.02 13.63 1.3112 4 1 7 8
72.14 5.67 1.3093 1 1 8 8
72.52 1.92 1.3034 2 2 6 8
72.99 2.51 1.2962 4 2 5 8
73.33 6.14 1.2911 8 1 2 8
75.07 3.80 1.2653 6 2 3 8
75.27 1.11 1.2625 1 3 1 8
75.79 3.13 1.2551 6 1 6 8
76.23 1.06 1.2490 9 0 1 4
76.80 2.15 1.2411 7 1 5 8
76.87 1.62 1.2401 1 0 9 4
76.94 4.27 1.2392 1 3 2 8
78.57 5.58 1.2175 2 3 2 8
79.11 1.86 1.2105 4 2 6 8
79.15 2.57 1.2100 0 3 3 4
79.40 1.45 1.2069 7 2 2 8
79.70 1.25 1.2031 1 3 3 8
79.76 7.94 1.2024 2 2 7 8
79.99 3.50 1.1994 8 1 4 8
80.54 3.03 1.1927 5 0 8 4
80.95 3.42 1.1876 9 1 1 8
81.05 3.71 1.1865 0 1 9 4
81.21 1.95 1.1845 3 0 9 4
81.28 1.30 1.1837 3 3 2 8
82.14 4.36 1.1735 7 2 3 8
82.59 1.73 1.1682 9 1 2 8
82.84 3.96 1.1653 7 1 6 8
82.86 2.13 1.1651 4 3 0 4
83.40 2.58 1.1589 4 3 1 8
83.87 4.59 1.1536 6 2 5 8
83.96 1.42 1.1526 5 2 6 8
84.45 3.14 1.1471 9 0 4 4
84.90 1.26 1.1422 8 1 5 8
85.12 1.78 1.1398 2 3 4 8
85.78 1.91 1.1327 0 2 8 4
85.82 1.46 1.1323 8 2 1 8
85.93 1.00 1.1311 10 0 0 2
85.94 3.61 1.1310 7 2 4 8
86.47 1.34 1.1254 10 0 1 4
87.79 5.33 1.1119 3 3 4 8
87.86 3.52 1.1112 0 3 5 4
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XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs
For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.