Cs2(PH2)3

Alexandria ALEX

Alex-ID: agm007264332 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cs2(PH2)3

Alex-ID

agm007264332

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

562.64

Å³

晶胞参数 a

8.8015

晶胞参数 b

8.8015

晶胞参数 c

10.7072

α 角

63.43

β 角

63.43

γ 角

51.38

组成

元素组成（原子分数）

组成信息

化学式

Cs2(PH2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0924

eV/atom

形成能

-0.2145

eV/atom

校正后总能量

-79.4812

原始总能量

-79.4812

电子结构

间接带隙

0.5262

直接带隙

0.6356

费米能级态密度

-0.4931

总磁矩

2.0017

μB

其他信息

原型 ID

A2B3C6_321_spg167

分解产物

PH3 CsPH2 Cs3P7

计算时间

2024-04-22 09:03:16.550720

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: agm007264332).

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 agm007264332
data_agm007264332
_cell_length_a     8.80155
_cell_length_b     8.80155
_cell_length_c     10.70718
_cell_angle_alpha  63.43462
_cell_angle_beta   63.43462
_cell_angle_gamma  51.38316
_cell_volume       562.64230
_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 0.33688 0.83539 0.38324 1.00000
  Cs2 Cs 0.83539 0.33688 0.88324 1.00000
  Cs3 Cs 0.66312 0.16461 0.61676 1.00000
  Cs4 Cs 0.16461 0.66312 0.11676 1.00000
  P1 P 0.02333 0.32429 0.49404 1.00000
  P2 P 0.39754 0.60246 0.75000 1.00000
  P3 P 0.67571 0.97667 0.00596 1.00000
  P4 P 0.32429 0.02333 0.99404 1.00000
  P5 P 0.97667 0.67571 0.50596 1.00000
  P6 P 0.60246 0.39754 0.25000 1.00000
  H1 H 0.93058 0.44728 0.37517 1.00000
  H2 H 0.19285 0.65831 0.78945 1.00000
  H3 H 0.72251 0.78062 0.09585 1.00000
  H4 H 0.44728 0.93058 0.87517 1.00000
  H5 H 0.78062 0.72251 0.59585 1.00000
  H6 H 0.65831 0.19285 0.28945 1.00000
  H7 H 0.06942 0.55272 0.62483 1.00000
  H8 H 0.80715 0.34169 0.21055 1.00000
  H9 H 0.27749 0.21938 0.90415 1.00000
  H10 H 0.55272 0.06942 0.12483 1.00000
  H11 H 0.21938 0.27749 0.40415 1.00000
  H12 H 0.34169 0.80715 0.71055 1.00000

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