Cu8Sb5As3S16

Alexandria ALEX

Alex-ID: agm008750862 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Cu8Sb5As3S16

Alex-ID

agm008750862

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

722.76

Å³

晶胞参数 a

6.0251

晶胞参数 b

9.0364

晶胞参数 c

13.3457

α 角

84.11

β 角

89.73

γ 角

90.15

组成

元素组成（原子分数）

组成信息

化学式

Cu8Sb5As3S16

8.00 · 25.0%

5.00 · 15.6%

3.00 · 9.4%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.0289

eV/atom

形成能

-0.5170

eV/atom

校正后总能量

-150.4240

原始总能量

-139.8087

电子结构

间接带隙

0.6211

直接带隙

0.9957

费米能级态密度

-0.2833

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C8D16_2_spg1

分解产物

Cu6As4S9 Sb2S3 CuSbS2

计算时间

2024-07-14 01:28:49.773652

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: agm008750862).

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 agm008750862
data_agm008750862
_cell_length_a     6.02508
_cell_length_b     9.03643
_cell_length_c     13.34567
_cell_angle_alpha  84.10812
_cell_angle_beta   89.73029
_cell_angle_gamma  90.14938
_cell_volume       722.75805
_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
  Cu1 Cu 0.25613 0.03625 0.30706 1.00000
  Cu2 Cu 0.24201 0.53806 0.80311 1.00000
  Cu3 Cu 0.74392 0.96143 0.69467 1.00000
  Cu4 Cu 0.75770 0.46647 0.19676 1.00000
  Cu5 Cu 0.71060 0.14781 0.16252 1.00000
  Cu6 Cu 0.78620 0.65101 0.66134 1.00000
  Cu7 Cu 0.28708 0.84682 0.83578 1.00000
  Cu8 Cu 0.21443 0.34637 0.33998 1.00000
  Sb1 Sb 0.28145 0.73424 0.14336 1.00000
  Sb2 Sb 0.22882 0.22904 0.63618 1.00000
  Sb3 Sb 0.72070 0.26808 0.85979 1.00000
  Sb4 Sb 0.77767 0.76959 0.36052 1.00000
  Sb5 Sb 0.28306 0.32358 0.04750 1.00000
  As1 As 0.22733 0.82001 0.55853 1.00000
  As2 As 0.72632 0.67740 0.94022 1.00000
  As3 As 0.77559 0.17928 0.44193 1.00000
  S1 S 0.36668 0.78204 0.32727 1.00000
  S2 S 0.12984 0.28306 0.82271 1.00000
  S3 S 0.63518 0.21537 0.67406 1.00000
  S4 S 0.86866 0.71930 0.17617 1.00000
  S5 S 0.10974 0.66885 0.93180 1.00000
  S6 S 0.39048 0.16788 0.43376 1.00000
  S7 S 0.87127 0.33260 0.06531 1.00000
  S8 S 0.61090 0.82979 0.56719 1.00000
  S9 S 0.87385 0.04192 0.30433 1.00000
  S10 S 0.62499 0.53959 0.80289 1.00000
  S11 S 0.12657 0.95859 0.69540 1.00000
  S12 S 0.37522 0.46289 0.20052 1.00000
  S13 S 0.36020 0.07952 0.13828 1.00000
  S14 S 0.14020 0.59351 0.63587 1.00000
  S15 S 0.64091 0.90371 0.86227 1.00000
  S16 S 0.86071 0.40526 0.36372 1.00000

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