Guanajuatite 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 0008969 CELL PARAMETERS: 11.8300 4.0900 11.6200 90.000 90.000 90.000 SPACE GROUP: Pnma X-RAY WAVELENGTH: 1.541838 Cell Volume: 562.230 Density (g/cm3): 7.735 MAX. ABS. INTENSITY / VOLUME**2: 92.34843810 RIR: 3.887 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 10.67 3.63 8.2898 1 0 1 4 14.98 17.94 5.9150 2 0 0 2 15.25 9.81 5.8100 0 0 2 2 16.82 21.69 5.2713 2 0 1 4 17.00 4.03 5.2150 1 0 2 4 21.44 28.85 4.1449 2 0 2 4 23.05 22.30 3.8580 0 1 1 4 23.83 67.37 3.7342 3 0 1 4 24.18 46.96 3.6810 1 0 3 4 24.27 10.41 3.6679 1 1 1 8 26.50 19.17 3.3641 2 1 0 4 27.33 27.28 3.2628 3 0 2 4 27.53 12.31 3.2404 2 0 3 4 27.60 14.07 3.2314 2 1 1 8 27.72 100.00 3.2183 1 1 2 8 30.71 99.81 2.9113 2 1 2 8 31.21 6.13 2.8661 4 0 1 4 31.82 57.10 2.8123 0 1 3 4 32.40 5.27 2.7633 3 0 3 4 32.73 37.29 2.7361 1 1 3 8 34.01 55.35 2.6357 4 0 2 4 34.39 17.93 2.6075 2 0 4 4 35.19 29.39 2.5506 3 1 2 8 37.53 20.19 2.3966 4 1 0 4 38.29 5.90 2.3506 4 0 3 4 38.35 55.18 2.3472 4 1 1 8 38.49 2.14 2.3389 3 0 4 4 38.78 12.78 2.3223 1 1 4 8 39.35 1.16 2.2897 3 1 3 8 39.52 3.24 2.2804 1 0 5 4 40.73 14.50 2.2155 4 1 2 8 41.05 23.55 2.1987 2 1 4 8 41.20 6.41 2.1913 5 0 2 4 41.76 17.41 2.1630 2 0 5 4 43.68 6.32 2.0725 4 0 4 4 44.29 47.77 2.0450 0 2 0 2 44.45 6.27 2.0380 4 1 3 8 44.63 46.17 2.0303 3 1 4 8 44.86 30.83 2.0206 0 1 5 4 44.89 9.58 2.0191 5 0 3 4 44.94 10.79 2.0169 5 1 1 8 45.29 19.37 2.0022 3 0 5 4 45.54 1.02 1.9917 1 1 5 8 46.03 9.46 1.9717 6 0 0 2 46.73 1.15 1.9439 6 0 1 4 46.91 6.21 1.9367 0 0 6 2 47.02 1.79 1.9327 2 2 0 4 47.05 5.01 1.9315 5 1 2 8 47.11 1.00 1.9290 0 2 2 4 47.58 7.80 1.9112 1 0 6 4 47.70 2.65 1.9066 2 2 1 8 48.77 1.43 1.8671 6 0 2 4 49.53 2.88 1.8405 2 0 6 4 49.71 5.48 1.8339 2 2 2 8 49.91 2.04 1.8273 4 0 5 4 50.40 4.56 1.8105 5 1 3 8 50.77 8.86 1.7983 3 1 5 8 50.91 15.31 1.7936 3 2 1 8 51.09 10.92 1.7877 1 2 3 8 51.45 19.01 1.7761 6 1 0 4 52.05 5.08 1.7571 6 0 3 4 52.09 5.96 1.7557 6 1 1 8 52.83 7.87 1.7328 3 2 2 8 52.95 3.55 1.7294 2 2 3 8 55.17 2.22 1.6647 4 2 1 8 55.94 1.99 1.6438 3 2 3 8 56.40 1.55 1.6314 6 0 4 4 56.83 4.79 1.6202 4 0 6 4 57.00 22.24 1.6157 4 2 2 8 57.05 1.59 1.6144 6 1 3 8 57.25 7.34 1.6091 2 2 4 8 57.62 1.16 1.5998 3 1 6 8 57.68 11.10 1.5983 2 0 7 4 59.70 13.54 1.5490 7 0 3 4 59.74 6.20 1.5480 7 1 1 8 59.96 2.81 1.5428 4 2 3 8 60.10 1.02 1.5395 3 2 4 8 60.72 1.26 1.5253 1 1 7 8 60.84 1.60 1.5225 1 2 5 8 61.47 3.04 1.5084 7 1 2 8 61.70 2.91 1.5035 6 0 5 4 62.08 3.32 1.4951 5 2 2 8 62.38 9.43 1.4886 2 1 7 8 62.50 9.39 1.4860 2 2 5 8 63.71 3.32 1.4608 7 0 4 4 63.96 3.52 1.4556 4 2 4 8 64.11 2.02 1.4525 0 0 8 2 64.90 5.50 1.4368 5 2 3 8 65.21 11.48 1.4306 3 2 5 8 65.79 5.55 1.4194 6 2 0 4 66.23 15.62 1.4112 6 1 5 8 66.44 1.17 1.4071 5 1 6 8 66.49 3.78 1.4062 0 2 6 4 67.02 4.91 1.3963 1 2 6 8 67.33 2.38 1.3906 8 1 0 4 67.83 2.58 1.3816 6 0 6 4 67.84 1.74 1.3815 8 0 3 4 67.88 2.61 1.3808 8 1 1 8 68.17 3.94 1.3757 7 1 4 8 68.60 1.83 1.3680 2 2 6 8 68.80 17.34 1.3646 4 1 7 8 68.91 1.29 1.3626 4 2 5 8 69.08 5.60 1.3597 1 1 8 8 69.13 1.35 1.3589 5 0 7 4 69.50 4.09 1.3524 8 1 2 8 70.64 1.14 1.3335 2 1 8 8 70.68 3.69 1.3327 6 2 3 8 71.53 5.19 1.3190 1 3 2 8 72.17 1.02 1.3090 6 1 6 8 72.35 3.97 1.3061 9 0 1 4 72.98 1.21 1.2963 7 1 5 8 73.06 6.47 1.2951 2 3 2 8 73.66 4.06 1.2860 0 3 3 4 73.83 2.90 1.2835 1 0 9 4 74.17 2.75 1.2785 1 3 3 8 74.39 1.22 1.2753 6 2 4 8 74.75 3.76 1.2699 4 2 6 8 75.50 8.91 1.2593 2 2 7 8 75.59 2.56 1.2579 3 3 2 8 75.85 2.17 1.2543 8 1 4 8 76.57 1.47 1.2442 9 1 1 8 77.02 1.89 1.2381 4 3 0 4 77.04 1.86 1.2379 5 0 8 4 77.27 11.22 1.2348 7 2 3 8 77.53 5.19 1.2312 0 1 9 4 77.54 5.50 1.2311 4 3 1 8 77.81 1.30 1.2275 1 3 4 8 77.85 1.55 1.2270 3 0 9 4 78.71 5.32 1.2158 7 1 6 8 79.05 2.52 1.2113 6 2 5 8 79.08 1.64 1.2109 4 3 2 8 79.30 2.70 1.2082 2 3 4 8 80.49 3.95 1.1933 8 1 5 8 80.69 1.40 1.1908 9 1 3 8 80.87 2.97 1.1887 7 2 4 8 81.19 2.74 1.1848 5 1 8 8 81.24 1.84 1.1842 0 2 8 4 81.77 5.91 1.1778 3 3 4 8 81.84 1.71 1.1769 10 0 1 4 81.93 4.07 1.1759 0 3 5 4 81.99 1.41 1.1752 5 3 1 8 82.48 1.44 1.1694 6 0 8 4 83.37 2.67 1.1592 10 0 2 4 84.25 3.13 1.1493 9 1 4 8 84.66 2.46 1.1448 6 2 6 8 84.67 1.71 1.1448 8 2 3 8 85.87 1.39 1.1318 5 2 7 8 85.94 3.44 1.1310 10 1 1 8 86.33 1.64 1.1269 3 3 5 8 86.57 1.69 1.1244 6 1 8 8 86.86 3.52 1.1214 6 3 0 4 87.37 1.07 1.1162 6 3 1 8 88.56 1.34 1.1042 8 0 7 4 88.80 1.02 1.1018 9 1 5 8 88.91 4.21 1.1008 9 2 1 8 89.16 2.07 1.0983 2 1 10 8 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.