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Cs2Ho2PaTe6

Alexandria ALEX

Alex-ID: agm004587883 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cs2Ho2PaTe6
Alex-ID
agm004587883
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
473.48
ų
晶胞参数 a
7.7134
Å
晶胞参数 b
7.7134
Å
晶胞参数 c
9.5470
Å
α 角
97.76
°
β 角
97.76
°
γ 角
120.03
°

组成

元素组成（原子分数）
组成信息
化学式
Cs2Ho2PaTe6
Cs
2.00 · 18.2%
Ho
2.00 · 18.2%
Pa
1.00 · 9.1%
Te
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2472
eV/atom
校正后总能量
-52.9349
eV
原始总能量
-52.9349
eV

电子结构

间接带隙
0.2655
eV
直接带隙
0.2947
eV
费米能级态密度
2.1113
总磁矩
1.0456
μB

其他信息

原型 ID

AB2C2D6_25_spg12

分解产物

Cs2Ho2PaTe6

计算时间

2022-06-26 00:08:47.419829

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: agm004587883).

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 agm004587883
data_agm004587883
_cell_length_a     7.71336
_cell_length_b     7.71336
_cell_length_c     9.54703
_cell_angle_alpha  97.75968
_cell_angle_beta   97.75968
_cell_angle_gamma  120.02904
_cell_volume       473.48063
_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 0.83362 0.16638 0.00000 1.00000
  Cs2 Cs 0.16638 0.83362 0.00000 1.00000
  Ho1 Ho 0.33256 0.66744 0.50000 1.00000
  Ho2 Ho 0.66744 0.33256 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.72767 0.72767 0.68759 1.00000
  Te2 Te 0.06469 0.39640 0.68868 1.00000
  Te3 Te 0.27233 0.27233 0.31241 1.00000
  Te4 Te 0.39640 0.06469 0.68868 1.00000
  Te5 Te 0.93531 0.60360 0.31132 1.00000
  Te6 Te 0.60360 0.93531 0.31132 1.00000
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