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Cs10Zn4Ge4S17

Alexandria ALEX

Alex-ID: agm017992703 · 空间群: P-43m (#215)

Alexandria Database API

基础信息

化学式
Cs10Zn4Ge4S17
Alex-ID
agm017992703
元素数
4
位点数
35
空间群
P-43m (#215)
晶系
cubic
体积
1,134.24
ų
晶胞参数 a
10.4288
Å
晶胞参数 b
10.4288
Å
晶胞参数 c
10.4288
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs10Zn4Ge4S17
Cs
10.00 · 28.6%
Zn
4.00 · 11.4%
Ge
4.00 · 11.4%
S
17.00 · 48.6%

能量与稳定性

凸包上方能量
0.0002
eV/atom
形成能
-1.2933
eV/atom
校正后总能量
-147.5773
eV
原始总能量
-136.2985
eV

电子结构

间接带隙
2.0625
eV
直接带隙
2.0969
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A4B4C10D17_0_spg160

分解产物

Cs2ZnGeS4 Cs2Zn3S4 Cs4GeS4

计算时间

2024-12-30 03:34:53

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: agm017992703).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm017992703
data_agm017992703
_cell_length_a     10.42883
_cell_length_b     10.42883
_cell_length_c     10.42883
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1134.24376
_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
  Cs1 Cs 0.00000 0.50000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.50000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Cs5 Cs 0.50000 0.00000 0.50000 1.00000
  Cs6 Cs 0.50000 0.50000 0.00000 1.00000
  Cs7 Cs 0.32768 0.67232 0.32768 1.00000
  Cs8 Cs 0.32768 0.32768 0.67232 1.00000
  Cs9 Cs 0.67232 0.32768 0.32768 1.00000
  Cs10 Cs 0.67232 0.67232 0.67232 1.00000
  Zn1 Zn 0.87336 0.87336 0.87336 1.00000
  Zn2 Zn 0.12664 0.87336 0.12664 1.00000
  Zn3 Zn 0.87336 0.12664 0.12664 1.00000
  Zn4 Zn 0.12664 0.12664 0.87336 1.00000
  Ge1 Ge 0.21327 0.78673 0.78673 1.00000
  Ge2 Ge 0.78673 0.21327 0.78673 1.00000
  Ge3 Ge 0.78673 0.78673 0.21327 1.00000
  Ge4 Ge 0.21327 0.21327 0.21327 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.33572 0.66428 0.66428 1.00000
  S3 S 0.66428 0.33572 0.66428 1.00000
  S4 S 0.66428 0.66428 0.33572 1.00000
  S5 S 0.33572 0.33572 0.33572 1.00000
  S6 S 0.00541 0.74161 0.74161 1.00000
  S7 S 0.74161 0.00541 0.74161 1.00000
  S8 S 0.74161 0.74161 0.00541 1.00000
  S9 S 0.99459 0.74161 0.25839 1.00000
  S10 S 0.25839 0.00541 0.25839 1.00000
  S11 S 0.25839 0.74161 0.99459 1.00000
  S12 S 0.00541 0.25839 0.25839 1.00000
  S13 S 0.74161 0.99459 0.25839 1.00000
  S14 S 0.74161 0.25839 0.99459 1.00000
  S15 S 0.99459 0.25839 0.74161 1.00000
  S16 S 0.25839 0.99459 0.74161 1.00000
  S17 S 0.25839 0.25839 0.00541 1.00000
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