导航

HEAS Data Platform · 材料科学计算数据库

CsTaTe6As

Alexandria ALEX

Alex-ID: agm005099080 · 空间群: P1 (#1)

基础信息

化学式
CsTaTe6As
Alex-ID
agm005099080
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
370.40
ų
晶胞参数 a
7.6482
Å
晶胞参数 b
6.7828
Å
晶胞参数 c
9.3418
Å
α 角
100.37
°
β 角
81.04
°
γ 角
55.11
°

组成

元素组成(原子分数)
组成信息
化学式
CsTaTe6As
Cs
1.00 · 11.1%
Ta
1.00 · 11.1%
Te
6.00 · 66.7%
As
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1259
eV/atom
形成能
-0.2489
eV/atom
校正后总能量
-38.4489
eV
原始总能量
-38.4489
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.4314
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_140_spg1

分解产物

Cs2Te5 TaTe4 TaAs2 Te

计算时间

2022-12-21 16:43:45.382487

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: agm005099080).

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 agm005099080
data_agm005099080
_cell_length_a     7.64825
_cell_length_b     6.78276
_cell_length_c     9.34180
_cell_angle_alpha  100.37218
_cell_angle_beta   81.04248
_cell_angle_gamma  55.11486
_cell_volume       370.39761
_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 0.16562 0.73145 0.97374 1.00000
  Ta1 Ta 0.64732 0.65129 0.49328 1.00000
  Te1 Te 0.07938 0.32831 0.28127 1.00000
  Te2 Te 0.26172 0.10255 0.72029 1.00000
  Te3 Te 0.76335 0.33742 0.67923 1.00000
  Te4 Te 0.70995 0.90347 0.73294 1.00000
  Te5 Te 0.40719 0.62049 0.32387 1.00000
  Te6 Te 0.68040 0.93514 0.32831 1.00000
  As1 As 0.28483 0.38993 0.46698 1.00000
获取直接链接