Cs3Ho(PSe4)2

Alexandria ALEX

Alex-ID: agm011666428 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs3Ho(PSe4)2

Alex-ID

agm011666428

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,035.50

Å³

晶胞参数 a

10.3444

晶胞参数 b

11.3582

晶胞参数 c

11.0808

α 角

106.47

β 角

113.82

γ 角

104.81

组成

元素组成（原子分数）

组成信息

化学式

Cs3Ho(PSe4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0131

eV/atom

形成能

-0.9081

eV/atom

校正后总能量

-117.2122

原始总能量

-117.2122

电子结构

间接带隙

1.4727

直接带隙

1.5189

费米能级态密度

-0.0003

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D8_80_spg15

分解产物

Cs3Ho(PSe4)2

计算时间

2025-01-07 23:20:29

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: agm011666428).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011666428
data_agm011666428
_cell_length_a     10.34440
_cell_length_b     11.35823
_cell_length_c     11.08076
_cell_angle_alpha  106.47218
_cell_angle_beta   113.82179
_cell_angle_gamma  104.80839
_cell_volume       1035.50328
_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 0.75683 0.02707 0.01086 1.00000
  Cs2 Cs 0.24317 0.97293 0.98914 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.50000 0.00000 0.50000 1.00000
  Cs5 Cs 0.00057 0.46569 0.75020 1.00000
  Cs6 Cs 0.99943 0.53431 0.24980 1.00000
  Ho1 Ho 0.49397 0.49634 0.72399 1.00000
  Ho2 Ho 0.50603 0.50366 0.27601 1.00000
  P1 P 0.49893 0.25945 0.89986 1.00000
  P2 P 0.24262 0.25348 0.33112 1.00000
  P3 P 0.50107 0.74055 0.10014 1.00000
  P4 P 0.75738 0.74652 0.66888 1.00000
  Se1 Se 0.39698 0.03959 0.77160 1.00000
  Se2 Se 0.13211 0.03534 0.25688 1.00000
  Se3 Se 0.60302 0.96041 0.22840 1.00000
  Se4 Se 0.86789 0.96466 0.74312 1.00000
  Se5 Se 0.40127 0.69708 0.86011 1.00000
  Se6 Se 0.81323 0.68932 0.85615 1.00000
  Se7 Se 0.59873 0.30292 0.13989 1.00000
  Se8 Se 0.18677 0.31068 0.14385 1.00000
  Se9 Se 0.67318 0.65510 0.17086 1.00000
  Se10 Se 0.49592 0.66398 0.54373 1.00000
  Se11 Se 0.32682 0.34490 0.82914 1.00000
  Se12 Se 0.50408 0.33602 0.45627 1.00000
  Se13 Se 0.17159 0.36583 0.47718 1.00000
  Se14 Se 0.68307 0.36773 0.86049 1.00000
  Se15 Se 0.82841 0.63417 0.52282 1.00000
  Se16 Se 0.31693 0.63227 0.13951 1.00000

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