Sm4InBiS9

Alexandria ALEX

Alex-ID: agm021995644 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Sm4InBiS9

Alex-ID

agm021995644

元素数

位点数

120

空间群

P2_1 (#4)

晶系

monoclinic

体积

2,876.45

Å³

晶胞参数 a

10.1553

晶胞参数 b

10.1559

晶胞参数 c

27.8896

α 角

90.00

β 角

90.02

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sm4InBiS9

32.00 · 26.7%

8.00 · 6.7%

72.00 · 60.0%

能量与稳定性

凸包上方能量

0.0121

eV/atom

形成能

-1.9198

eV/atom

校正后总能量

-731.9056

原始总能量

-684.1364

电子结构

间接带隙

2.1767

直接带隙

2.1767

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D9_1_spg96

分解产物

Sm3InS6 Bi2S3 Sm2S3

计算时间

2025-02-16 00:31:24.502923

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021995644).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm021995644
data_agm021995644
_cell_length_a     10.15534
_cell_length_b     10.15593
_cell_length_c     27.88960
_cell_angle_alpha  90.00000
_cell_angle_beta   90.01534
_cell_angle_gamma  90.00000
_cell_volume       2876.44742
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.80110 0.23179 0.71604 1.00000
  Sm2 Sm 0.69889 0.76854 0.21608 1.00000
  Sm3 Sm 0.98160 0.94862 0.46617 1.00000
  Sm4 Sm 0.51830 0.05077 0.96595 1.00000
  Sm5 Sm 0.01840 0.44862 0.53383 1.00000
  Sm6 Sm 0.48170 0.55077 0.03405 1.00000
  Sm7 Sm 0.19890 0.73179 0.28396 1.00000
  Sm8 Sm 0.30111 0.26854 0.78392 1.00000
  Sm9 Sm 0.75900 0.15571 0.57317 1.00000
  Sm10 Sm 0.74070 0.84342 0.07309 1.00000
  Sm11 Sm 0.90630 0.99067 0.32318 1.00000
  Sm12 Sm 0.59418 0.00908 0.82311 1.00000
  Sm13 Sm 0.09370 0.49067 0.67682 1.00000
  Sm14 Sm 0.40582 0.50908 0.17689 1.00000
  Sm15 Sm 0.24100 0.65571 0.42683 1.00000
  Sm16 Sm 0.25930 0.34342 0.92691 1.00000
  Sm17 Sm 0.47865 0.99864 0.67558 1.00000
  Sm18 Sm 0.02055 0.00300 0.17556 1.00000
  Sm19 Sm 0.74730 0.27084 0.42560 1.00000
  Sm20 Sm 0.75127 0.72893 0.92547 1.00000
  Sm21 Sm 0.25270 0.77084 0.57440 1.00000
  Sm22 Sm 0.24873 0.22893 0.07453 1.00000
  Sm23 Sm 0.52135 0.49864 0.32442 1.00000
  Sm24 Sm 0.97945 0.50300 0.82444 1.00000
  Sm25 Sm 0.79797 0.77274 0.72067 1.00000
  Sm26 Sm 0.70249 0.22813 0.22019 1.00000
  Sm27 Sm 0.52208 0.95276 0.47018 1.00000
  Sm28 Sm 0.97731 0.04863 0.97088 1.00000
  Sm29 Sm 0.47792 0.45276 0.52982 1.00000
  Sm30 Sm 0.02269 0.54863 0.02912 1.00000
  Sm31 Sm 0.20203 0.27274 0.27933 1.00000
  Sm32 Sm 0.29751 0.72813 0.77981 1.00000
  In1 In 0.03678 0.00870 0.83087 1.00000
  In2 In 0.46434 0.99045 0.33079 1.00000
  In3 In 0.75850 0.71362 0.58083 1.00000
  In4 In 0.74010 0.28606 0.08092 1.00000
  In5 In 0.24150 0.21362 0.41917 1.00000
  In6 In 0.25990 0.78606 0.91908 1.00000
  In7 In 0.96322 0.50870 0.16913 1.00000
  In8 In 0.53566 0.49045 0.66921 1.00000
  Bi1 Bi 0.09324 0.98750 0.68106 1.00000
  Bi2 Bi 0.40628 0.01238 0.18133 1.00000
  Bi3 Bi 0.73760 0.65645 0.43124 1.00000
  Bi4 Bi 0.76243 0.34334 0.93110 1.00000
  Bi5 Bi 0.26240 0.15645 0.56876 1.00000
  Bi6 Bi 0.23757 0.84334 0.06890 1.00000
  Bi7 Bi 0.90676 0.48750 0.31894 1.00000
  Bi8 Bi 0.59372 0.51238 0.81867 1.00000
  S1 S 0.26203 0.17721 0.66677 1.00000
  S2 S 0.23682 0.82343 0.16690 1.00000
  S3 S 0.92686 0.48707 0.41690 1.00000
  S4 S 0.57298 0.51212 0.91675 1.00000
  S5 S 0.07314 0.98707 0.58310 1.00000
  S6 S 0.42702 0.01212 0.08325 1.00000
  S7 S 0.73797 0.67721 0.33323 1.00000
  S8 S 0.76318 0.32343 0.83310 1.00000
  S9 S 0.77101 0.69300 0.82522 1.00000
  S10 S 0.72905 0.30754 0.32530 1.00000
  S11 S 0.44288 0.97915 0.57527 1.00000
  S12 S 0.05758 0.02114 0.07531 1.00000
  S13 S 0.55712 0.47915 0.42473 1.00000
  S14 S 0.94242 0.52114 0.92469 1.00000
  S15 S 0.22899 0.19300 0.17478 1.00000
  S16 S 0.27095 0.80754 0.67470 1.00000
  S17 S 0.72857 0.49909 0.72473 1.00000
  S18 S 0.77094 0.50157 0.22499 1.00000
  S19 S 0.24861 0.02103 0.47493 1.00000
  S20 S 0.25092 0.97846 0.97479 1.00000
  S21 S 0.75139 0.52103 0.52507 1.00000
  S22 S 0.74908 0.47846 0.02521 1.00000
  S23 S 0.27143 0.99909 0.27527 1.00000
  S24 S 0.22906 0.00157 0.77501 1.00000
  S25 S 0.84586 0.00666 0.77541 1.00000
  S26 S 0.65476 0.99397 0.27522 1.00000
  S27 S 0.75594 0.90426 0.52527 1.00000
  S28 S 0.74309 0.09531 0.02545 1.00000
  S29 S 0.24406 0.40426 0.47473 1.00000
  S30 S 0.25691 0.59531 0.97455 1.00000
  S31 S 0.15414 0.50666 0.22459 1.00000
  S32 S 0.34524 0.49397 0.72478 1.00000
  S33 S 0.04851 0.79319 0.87369 1.00000
  S34 S 0.45640 0.20230 0.37595 1.00000
  S35 S 0.54360 0.70230 0.62405 1.00000
  S36 S 0.95149 0.29319 0.12631 1.00000
  S37 S 0.94664 0.70626 0.63653 1.00000
  S38 S 0.55102 0.29350 0.13627 1.00000
  S39 S 0.45669 0.80158 0.38623 1.00000
  S40 S 0.04385 0.19666 0.88668 1.00000
  S41 S 0.54331 0.30158 0.61377 1.00000
  S42 S 0.95615 0.69666 0.11332 1.00000
  S43 S 0.05336 0.20626 0.36347 1.00000
  S44 S 0.44898 0.79350 0.86373 1.00000
  S45 S 0.74949 0.00832 0.65850 1.00000
  S46 S 0.74979 0.99099 0.15831 1.00000
  S47 S 0.75896 0.00001 0.40843 1.00000
  S48 S 0.74182 0.99968 0.90843 1.00000
  S49 S 0.24104 0.50001 0.59157 1.00000
  S50 S 0.25818 0.49968 0.09157 1.00000
  S51 S 0.25051 0.50832 0.34150 1.00000
  S52 S 0.25021 0.49099 0.84169 1.00000
  S53 S 0.04210 0.67452 0.75057 1.00000
  S54 S 0.45831 0.32561 0.25099 1.00000
  S55 S 0.42465 0.70837 0.50061 1.00000
  S56 S 0.07570 0.29232 0.00115 1.00000
  S57 S 0.57535 0.20837 0.49939 1.00000
  S58 S 0.92430 0.79232 0.99885 1.00000
  S59 S 0.95790 0.17452 0.24943 1.00000
  S60 S 0.54169 0.82561 0.74901 1.00000
  S61 S 0.04163 0.31472 0.75257 1.00000
  S62 S 0.45818 0.68593 0.25244 1.00000
  S63 S 0.06464 0.70800 0.50249 1.00000
  S64 S 0.43587 0.29140 0.00249 1.00000
  S65 S 0.93536 0.20800 0.49751 1.00000
  S66 S 0.56413 0.79140 0.99751 1.00000
  S67 S 0.95837 0.81472 0.24743 1.00000
  S68 S 0.54182 0.18593 0.74756 1.00000
  S69 S 0.92605 0.32343 0.62501 1.00000
  S70 S 0.57341 0.67599 0.12496 1.00000
  S71 S 0.07395 0.82343 0.37499 1.00000
  S72 S 0.42659 0.17599 0.87504 1.00000

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