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Cs2TaAgTe4

Alexandria ALEX

Alex-ID: agm004762529 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Cs2TaAgTe4
Alex-ID
agm004762529
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
691.80
ų
晶胞参数 a
6.4158
Å
晶胞参数 b
8.4824
Å
晶胞参数 c
14.1016
Å
α 角
85.06
°
β 角
76.85
°
γ 角
67.78
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2TaAgTe4
Cs
4.00 · 25.0%
Ta
2.00 · 12.5%
Ag
2.00 · 12.5%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0114
eV/atom
形成能
-0.6739
eV/atom
校正后总能量
-68.7490
eV
原始总能量
-68.7490
eV

电子结构

间接带隙
1.2102
eV
直接带隙
1.4586
eV
费米能级态密度
-0.0043
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

Cs2TaAgTe4

计算时间

2023-01-21 13:04:36.146126

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: agm004762529).

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 agm004762529
data_agm004762529
_cell_length_a     6.41581
_cell_length_b     8.48235
_cell_length_c     14.10161
_cell_angle_alpha  85.06465
_cell_angle_beta   76.85095
_cell_angle_gamma  67.77865
_cell_volume       691.80289
_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 0.18094 0.00000 0.63811 1.00000
  Cs2 Cs 0.81906 0.00000 0.36189 1.00000
  Cs3 Cs 0.56906 0.50000 0.86189 1.00000
  Cs4 Cs 0.93094 0.50000 0.13811 1.00000
  Ta1 Ta 0.25000 0.50000 0.50000 1.00000
  Ta2 Ta 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.31474 0.80157 0.11369 1.00000
  Te2 Te 0.23001 0.19843 0.88631 1.00000
  Te3 Te 0.88369 0.80157 0.88631 1.00000
  Te4 Te 0.57157 0.19843 0.11369 1.00000
  Te5 Te 0.43526 0.69843 0.38631 1.00000
  Te6 Te 0.51999 0.30157 0.61369 1.00000
  Te7 Te 0.86631 0.69843 0.61369 1.00000
  Te8 Te 0.17843 0.30157 0.38631 1.00000
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