Cs5Tc3S7

Alexandria ALEX

Alex-ID: agm008197840 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

Cs5Tc3S7

Alex-ID

agm008197840

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

967.57

Å³

晶胞参数 a

11.0807

晶胞参数 b

11.0807

晶胞参数 c

11.2084

α 角

59.64

β 角

120.36

γ 角

120.04

组成

元素组成（原子分数）

组成信息

化学式

Cs5Tc3S7

10.00 · 33.3%

6.00 · 20.0%

14.00 · 46.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.2327

eV/atom

校正后总能量

-165.5241

原始总能量

-156.2357

电子结构

间接带隙

1.1718

直接带隙

1.1721

费米能级态密度

-0.0273

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C7_4_spg8

分解产物

Cs5Tc3S7

计算时间

2024-12-25 15:05:43

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: agm008197840).

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 agm008197840
data_agm008197840
_cell_length_a     11.08073
_cell_length_b     11.08073
_cell_length_c     11.20837
_cell_angle_alpha  59.64362
_cell_angle_beta   120.35638
_cell_angle_gamma  120.03790
_cell_volume       967.56582
_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 0.01193 0.98807 0.01316 1.00000
  Cs2 Cs 0.99535 0.58175 0.99318 1.00000
  Cs3 Cs 0.99662 0.58244 0.42402 1.00000
  Cs4 Cs 0.84380 0.15620 0.12750 1.00000
  Cs5 Cs 0.84280 0.15720 0.56342 1.00000
  Cs6 Cs 0.41756 0.00338 0.42402 1.00000
  Cs7 Cs 0.03216 0.96784 0.53493 1.00000
  Cs8 Cs 0.41825 0.00465 0.99318 1.00000
  Cs9 Cs 0.57542 0.79538 0.89180 1.00000
  Cs10 Cs 0.20462 0.42458 0.89180 1.00000
  Tc1 Tc 0.61931 0.62200 0.38248 1.00000
  Tc2 Tc 0.37879 0.62121 0.38017 1.00000
  Tc3 Tc 0.61911 0.62223 0.61756 1.00000
  Tc4 Tc 0.37800 0.38069 0.38248 1.00000
  Tc5 Tc 0.61889 0.38111 0.62056 1.00000
  Tc6 Tc 0.37777 0.38089 0.61756 1.00000
  S1 S 0.22123 0.77877 0.22241 1.00000
  S2 S 0.78311 0.79223 0.23382 1.00000
  S3 S 0.38974 0.61026 0.17447 1.00000
  S4 S 0.60698 0.83031 0.38971 1.00000
  S5 S 0.60754 0.39246 0.39225 1.00000
  S6 S 0.78279 0.79281 0.75947 1.00000
  S7 S 0.38943 0.61057 0.60755 1.00000
  S8 S 0.82671 0.60531 0.61226 1.00000
  S9 S 0.16969 0.39302 0.38971 1.00000
  S10 S 0.20777 0.21689 0.23382 1.00000
  S11 S 0.39469 0.17329 0.61226 1.00000
  S12 S 0.60711 0.39289 0.82562 1.00000
  S13 S 0.77914 0.22086 0.78146 1.00000
  S14 S 0.20719 0.21721 0.75947 1.00000

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