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majingling木虫 (小有名气)
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求助Al2Mg3Zn3晶胞参数
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虫友 帮帮忙 需Al2Mg3Zn3晶胞参数 先谢谢各位了 |
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xi2004
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paopaomeng(金币+1,VIP+0):谢谢交流 9-11 17:16
小木虫(金币+0.5):给个红包，谢谢回帖交流
paopaomeng(金币+1,VIP+0):谢谢交流 9-11 17:16
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ICSD找不到. 附件是一文献. PDF#19-0029: QM=Star/Calculated; d=Other/Unknown; I=(Unknown) Aluminum Magnesium Zinc Mg32(Al,Zn)49 Radiation=CuKa1 Lambda=1.5406 Filter= Calibration= d-Cutoff= I/Ic(RIR)= Ref= Level-1 PDF Cubic, Im3(204) Z=2 mp= Cell=14.22x14.22x14.22<90x90x90> Pearson= Density(c)=2.736 Density(m)= Mwt= Vol= Ref= Ibid. Strong Line: 2.31/X 2.44/X 10.10/9 2.01/9 2.10/7 3.80/6 5.80/5 4.49/4 d(A) I(f) I(v) h k l n^2 2-Theta Theta 1/(2d) 2pi/d 10.1000 90.0 21.0 1 1 0 2 8.748 4.374 0.0495 0.6221 5.8000 45.0 18.0 2 1 1 6 15.264 7.632 0.0862 1.0833 5.0300 16.0 7.0 2 2 0 8 17.618 8.809 0.0994 1.2491 4.4900 35.0 18.0 3 1 0 10 19.756 9.878 0.1114 1.3994 4.1100 6.0 3.0 2 2 2 12 21.604 10.802 0.1217 1.5288 3.8000 55.0 33.0 3 2 1 14 23.390 11.695 0.1316 1.6535 3.5600 6.0 4.0 4 0 0 16 24.992 12.496 0.1404 1.7649 3.3600 10.0 7.0 3 3 0 18 26.506 13.253 0.1488 1.8700 3.1700 10.0 7.0 4 2 0 20 28.126 14.063 0.1577 1.9821 2.7890 6.0 5.0 5 1 0 26 32.065 16.033 0.1793 2.2528 2.5970 6.0 5.0 5 2 1 30 34.507 17.254 0.1925 2.4194 2.5190 2.0 2.0 4 4 0 32 35.611 17.806 0.1985 2.4943 2.4400 100.0 95.0 5 3 0 34 36.805 18.402 0.2049 2.5751 2.3740 30.0 29.0 6 0 0 36 37.866 18.933 0.2106 2.6467 2.3070 100.0 100.0 6 1 1 38 39.010 19.505 0.2167 2.7235 2.2480 6.0 6.0 6 2 0 40 40.077 20.038 0.2224 2.7950 2.1920 2.0 2.0 5 4 1 42 41.147 20.573 0.2281 2.8664 2.1420 4.0 4.0 6 2 2 44 42.152 21.076 0.2334 2.9333 2.0950 70.0 77.0 6 3 1 46 43.145 21.572 0.2387 2.9991 2.0120 85.0 97.0 5 5 0 50 45.020 22.510 0.2485 3.1229 1.9760 20.0 23.0 6 4 0 52 45.886 22.943 0.2530 3.1797 1.9370 20.0 24.0 7 2 1 54 46.865 23.432 0.2581 3.2438 1.9020 2.0 2.0 6 4 2 56 47.780 23.890 0.2629 3.3035 1.8690 2.0 2.0 7 3 0 58 48.678 24.339 0.2675 3.3618 1.8070 10.0 13.0 6 5 1 62 50.463 25.231 0.2767 3.4771 1.7520 8.0 11.0 7 4 1 66 52.164 26.082 0.2854 3.5863 1.6540 2.0 3.0 7 5 0 74 55.512 27.756 0.3023 3.7988 1.5350 2.0 3.0 7 6 1 86 60.240 30.120 0.3257 4.0933 1.5170 2.0 3.0 6 6 4 88 61.030 30.515 0.3296 4.1418 1.4990 4.0 6.0 9 3 0 90 61.843 30.921 0.3336 4.1916 1.4640 2.0 3.0 9 3 2 94 63.491 31.746 0.3415 4.2918 1.4370 25.0 40.0 7 7 0 98 64.828 32.414 0.3479 4.3724 1.4220 8.0 13.0 8 6 0 100 65.597 32.799 0.3516 4.4186 1.3950 2.0 3.0 10 2 0 104 67.032 33.516 0.3584 4.5041 1.3820 6.0 10.0 9 5 0 106 67.748 33.874 0.3618 4.5464 1.3680 4.0 7.0 10 2 2 108 68.537 34.268 0.3655 4.5930 1.3560 20.0 34.0 10 3 1 110 69.229 34.615 0.3687 4.6336 1.3320 4.0 7.0 8 7 1 114 70.660 35.330 0.3754 4.7171 1.3210 4.0 7.0 10 4 0 116 71.338 35.669 0.3785 4.7564 1.3090 4.0 7.0 9 6 1 118 72.094 36.047 0.3820 4.8000 1.2870 8.0 14.0 11 1 0 122 73.526 36.763 0.3885 4.8820 1.2670 4.0 7.0 10 5 1 126 74.884 37.442 0.3946 4.9591 1.2190 16.0 30.0 10 6 0 136 78.380 39.190 0.4102 5.1544 1.2110 2.0 4.0 11 4 1 138 78.999 39.499 0.4129 5.1884 1.1840 4.0 8.0 12 0 0 144 81.170 40.585 0.4223 5.3067 1.1540 4.0 8.0 12 2 2 152 83.747 41.873 0.4333 5.4447 1.1030 6.0 13.0 9 9 2 166 88.590 44.295 0.4533 5.6965 1.0900 6.0 13.0 11 7 0 170 89.931 44.965 0.4587 5.7644 1.0840 2.0 4.0 10 6 6 172 90.566 45.283 0.4613 5.7963 1.0780 4.0 9.0 13 2 1 174 91.212 45.606 0.4638 5.8286 |
2楼2009-09-11 10:43:54
xi2004
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3楼2009-09-11 10:44:12
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4楼2009-09-11 12:19:34
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小木虫(金币+0.5):给个红包，谢谢回帖交流
paopaomeng(金币+1,VIP+0):谢谢交流 9-11 17:16
小木虫(金币+0.5):给个红包，谢谢回帖交流
paopaomeng(金币+1,VIP+0):谢谢交流 9-11 17:16
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data_57967-ICSD _database_code_ICSD 57967 _audit_creation_date 2003-10-01 _chemical_name_systematic 'Aluminium magnesium zinc (1/4/11)' _chemical_formula_structural '(Al Zn) Mg4 Zn10' _chemical_formula_sum 'Al1 Mg4 Zn11' _publ_section_title 'Al1 Mg4 Zn11' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of the Australian Institute of M' 1974 19 194 199 JAMTAE loop_ _publ_author_name Auld, J.H.;Cousland, S.McK. _cell_length_a 4.96 _cell_length_b 4.96 _cell_length_c 14.02 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 298.7004 _cell_formula_units_Z 1.000 _symmetry_space_group_name_H-M 'P -6 m 2' _symmetry_Int_Tables_number 187 _refine_ls_R_factor_all 0.1801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, x-y, -z' 2 '-x+y, y, -z' 3 '-y, -x, -z' 4 'x, x-y, z' 5 '-x+y, y, z' 6 '-y, -x, z' 7 '-x+y, -x, -z' 8 '-y, x-y, -z' 9 'x, y, -z' 10 '-x+y, -x, z' 11 '-y, x-y, z' 12 'x, y, z' loop_ _atom_type_symbol _atom_type_oxidation_number Al0+ 0. Zn0+ 0. Al0+ 0. Zn0+ 0. Mg0+ 0. Zn0+ 0. loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy Al1 Al0+ 1 b 0 0 0.5 0. 0.5 Zn1 Zn0+ 1 b 0 0 0.5 0. 0.5 Al2 Al0+ 1 d 0.3333 0.6667 0.5 0. 0.5 Zn2 Zn0+ 1 d 0.3333 0.6667 0.5 0. 0.5 Mg1 Mg0+ 2 g 0 0 0.113 0. 1. Mg2 Mg0+ 2 i 0.6667 0.3333 0.183 0. 1. Zn3 Zn0+ 2 h 0.3333 0.6667 0.148 0. 1. Zn4 Zn0+ 2 i 0.6667 0.3333 0.398 0. 1. Zn5 Zn0+ 3 j 0.5 0.5 0 0. 0.6667 Zn6 Zn0+ 6 n 0.166 0.834 0.296 0. 0.6667 #End of data_57967-ICSD |
5楼2009-09-11 15:40:53