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Cs2TaS4

Alexandria ALEX

Alex-ID: agm003440973 · 空间群: I-42m (#121)

基础信息

化学式
Cs2TaS4
Alex-ID
agm003440973
元素数
3
位点数
7
空间群
I-42m (#121)
晶系
tetragonal
体积
396.67
ų
晶胞参数 a
8.2127
Å
晶胞参数 b
8.2127
Å
晶胞参数 c
8.2750
Å
α 角
119.91
°
β 角
119.91
°
γ 角
89.72
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2TaS4
Cs
2.00 · 28.6%
Ta
1.00 · 14.3%
S
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2076
eV/atom
形成能
-1.3467
eV/atom
校正后总能量
-39.5021
eV
原始总能量
-36.8483
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
9.5839
总磁矩
1.0924
μB

其他信息

原型 ID

AB2C4_34_spg121

分解产物

Cs4Ta2S11 CsTaS3 Cs3TaS4

计算时间

2022-02-19 23:06:30.397986

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: agm003440973).

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 agm003440973
data_agm003440973
_cell_length_a     8.21272
_cell_length_b     8.21272
_cell_length_c     8.27500
_cell_angle_alpha  119.91090
_cell_angle_beta   119.91090
_cell_angle_gamma  89.72111
_cell_volume       396.66687
_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 0.25162 0.74838 0.50000 1.00000
  Cs2 Cs 0.75162 0.24838 0.50000 1.00000
  Ta1 Ta 0.99962 0.00038 0.00000 1.00000
  S1 S 0.72604 0.95383 0.00000 1.00000
  S2 S 0.04617 0.27396 1.00000 1.00000
  S3 S 0.27137 0.04661 0.31798 1.00000
  S4 S 0.95339 0.72863 0.68202 1.00000
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