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Cs8Te3Au2

Alexandria ALEX

Alex-ID: agm005641465 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Cs8Te3Au2
Alex-ID
agm005641465
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
754.93
ų
晶胞参数 a
6.3816
Å
晶胞参数 b
13.2142
Å
晶胞参数 c
11.1297
Å
α 角
126.45
°
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
Cs8Te3Au2
Cs
8.00 · 61.5%
Te
3.00 · 23.1%
Au
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.0741
eV/atom
形成能
-0.7450
eV/atom
校正后总能量
-32.5161
eV
原始总能量
-32.5161
eV

电子结构

间接带隙
1.2565
eV
直接带隙
1.2846
eV
费米能级态密度
-0.0075
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_207_spg65

分解产物

Cs2Te CsAu

计算时间

2023-06-16 12:03:14.472260

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: agm005641465).

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 agm005641465
data_agm005641465
_cell_length_a     6.38157
_cell_length_b     13.21422
_cell_length_c     11.12971
_cell_angle_alpha  126.45107
_cell_angle_beta   89.99999
_cell_angle_gamma  89.99998
_cell_volume       754.92825
_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 0.62642 0.25279 1.00000
  Cs2 Cs 1.00000 0.37358 0.74721 1.00000
  Cs3 Cs 1.00000 0.10928 0.21895 1.00000
  Cs4 Cs 0.00000 0.89072 0.78105 1.00000
  Cs5 Cs 0.50000 0.65122 0.76871 1.00000
  Cs6 Cs 0.50000 0.11741 0.76887 1.00000
  Cs7 Cs 0.50000 0.88259 0.23113 1.00000
  Cs8 Cs 0.50000 0.34878 0.23129 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 1.00000 0.27649 0.99998 1.00000
  Te3 Te 0.00000 0.72351 0.00002 1.00000
  Au1 Au 0.50000 0.26122 0.52223 1.00000
  Au2 Au 0.50000 0.73878 0.47777 1.00000
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