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Cs4HoTh3Se8

Alexandria ALEX

Alex-ID: agm004723947 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cs4HoTh3Se8
Alex-ID
agm004723947
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
540.51
ų
晶胞参数 a
8.5687
Å
晶胞参数 b
9.8368
Å
晶胞参数 c
8.5693
Å
α 角
115.85
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs4HoTh3Se8
Cs
4.00 · 25.0%
Ho
1.00 · 6.3%
Th
3.00 · 18.8%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0342
eV/atom
形成能
-1.5603
eV/atom
校正后总能量
-83.1608
eV
原始总能量
-83.1608
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
9.6020
总磁矩
0.0013
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

CsHoSe2 Cs2ThSe3 ThSe

计算时间

2023-02-05 07:18:16.527128

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: agm004723947).

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 agm004723947
data_agm004723947
_cell_length_a     8.56868
_cell_length_b     9.83681
_cell_length_c     8.56931
_cell_angle_alpha  115.84520
_cell_angle_beta   119.99760
_cell_angle_gamma  90.00000
_cell_volume       540.51169
_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 0.50000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Cs4 Cs 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.22749 0.69142 0.96407 1.00000
  Se2 Se 0.22749 0.69146 0.45499 1.00000
  Se3 Se 0.26750 0.30256 0.53500 1.00000
  Se4 Se 0.73658 0.69142 0.96407 1.00000
  Se5 Se 0.26342 0.30858 0.03593 1.00000
  Se6 Se 0.73250 0.69744 0.46500 1.00000
  Se7 Se 0.77251 0.30854 0.54501 1.00000
  Se8 Se 0.77251 0.30858 0.03593 1.00000
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