Cs2P4Se5

Alexandria ALEX

Alex-ID: agm005659914 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs2P4Se5

Alex-ID

agm005659914

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

431.27

Å³

晶胞参数 a

7.6742

晶胞参数 b

9.9540

晶胞参数 c

7.8868

α 角

113.98

β 角

56.60

γ 角

87.73

组成

元素组成（原子分数）

组成信息

化学式

Cs2P4Se5

2.00 · 18.2%

4.00 · 36.4%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.1688

eV/atom

形成能

-0.3273

eV/atom

校正后总能量

-44.4054

原始总能量

-44.4054

电子结构

间接带隙

0.5401

直接带隙

0.6057

费米能级态密度

-0.0620

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_1048_spg2

分解产物

Cs3P4Se9 Cs3PSe4 P

计算时间

2023-06-22 10:36:04.624702

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: agm005659914).

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

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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 agm005659914
data_agm005659914
_cell_length_a     7.67419
_cell_length_b     9.95402
_cell_length_c     7.88675
_cell_angle_alpha  113.97689
_cell_angle_beta   56.59510
_cell_angle_gamma  87.72740
_cell_volume       431.27203
_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 0.38966 0.73480 0.51169 1.00000
  Cs2 Cs 0.61034 0.26520 0.48831 1.00000
  P1 P 0.36768 0.05226 0.18378 1.00000
  P2 P 0.63232 0.94774 0.81622 1.00000
  P3 P 0.75488 0.75439 0.86630 1.00000
  P4 P 0.24512 0.24561 0.13370 1.00000
  Se1 Se 0.16355 0.16936 0.89436 1.00000
  Se2 Se 0.83645 0.83064 0.10564 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
  Se4 Se 0.63902 0.20806 0.93707 1.00000
  Se5 Se 0.36098 0.79194 0.06293 1.00000

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