Cs(Hf3Se4)4

Alexandria ALEX

Alex-ID: agm017194207 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs(Hf3Se4)4

Alex-ID

agm017194207

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

691.28

Å³

晶胞参数 a

7.3251

晶胞参数 b

10.4306

晶胞参数 c

11.0621

α 角

118.09

β 角

109.31

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs(Hf3Se4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

能量与稳定性

凸包上方能量

0.0261

eV/atom

形成能

-1.2580

eV/atom

校正后总能量

-212.6291

原始总能量

-212.6291

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.5291

总磁矩

0.0000

μB

其他信息

原型 ID

AB12C16_3_spg2

分解产物

Cs(HfSe2)4 HfSe

计算时间

2024-12-20 12:17:22

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: agm017194207).

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 agm017194207
data_agm017194207
_cell_length_a     7.32512
_cell_length_b     10.43060
_cell_length_c     11.06209
_cell_angle_alpha  118.08957
_cell_angle_beta   109.31237
_cell_angle_gamma  89.99859
_cell_volume       691.27777
_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 0.00000 0.00000 1.00000
  Hf1 Hf 0.43913 0.48956 0.12689 1.00000
  Hf2 Hf 0.93814 0.48867 0.12682 1.00000
  Hf3 Hf 0.62834 0.63586 0.50959 1.00000
  Hf4 Hf 0.13287 0.63887 0.51187 1.00000
  Hf5 Hf 0.55664 0.87187 0.36010 1.00000
  Hf6 Hf 0.05569 0.87299 0.36349 1.00000
  Hf7 Hf 0.06186 0.51133 0.87318 1.00000
  Hf8 Hf 0.56087 0.51044 0.87311 1.00000
  Hf9 Hf 0.86713 0.36113 0.48813 1.00000
  Hf10 Hf 0.37166 0.36414 0.49041 1.00000
  Hf11 Hf 0.94431 0.12701 0.63651 1.00000
  Hf12 Hf 0.44336 0.12813 0.63990 1.00000
  Se1 Se 0.02338 0.35312 0.29788 1.00000
  Se2 Se 0.52154 0.34884 0.29410 1.00000
  Se3 Se 0.20014 0.94606 0.65083 1.00000
  Se4 Se 0.69699 0.94422 0.64554 1.00000
  Se5 Se 0.90158 0.70286 0.05602 1.00000
  Se6 Se 0.40201 0.70485 0.05396 1.00000
  Se7 Se 0.47846 0.65116 0.70590 1.00000
  Se8 Se 0.97662 0.64688 0.70212 1.00000
  Se9 Se 0.30301 0.05578 0.35446 1.00000
  Se10 Se 0.79986 0.05394 0.34917 1.00000
  Se11 Se 0.59799 0.29515 0.94604 1.00000
  Se12 Se 0.09842 0.29714 0.94398 1.00000
  Se13 Se 0.20791 0.33405 0.66623 1.00000
  Se14 Se 0.70847 0.33338 0.66718 1.00000
  Se15 Se 0.29153 0.66662 0.33282 1.00000
  Se16 Se 0.79209 0.66595 0.33377 1.00000

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