Cs2PHO4

Alexandria ALEX

Alex-ID: agm004768024 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Cs2PHO4

Alex-ID

agm004768024

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

281.70

Å³

晶胞参数 a

4.2659

晶胞参数 b

6.5320

晶胞参数 c

10.9065

α 角

86.34

β 角

78.72

γ 角

70.94

组成

元素组成（原子分数）

组成信息

化学式

Cs2PHO4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.2539

eV/atom

形成能

-2.1203

eV/atom

校正后总能量

-94.3151

原始总能量

-88.6968

电子结构

间接带隙

4.2389

直接带隙

4.3059

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_381_spg70

分解产物

Cs4P2O7 Cs2PH5O6

计算时间

2022-07-14 08:53:28.701143

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: agm004768024).

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 agm004768024
data_agm004768024
_cell_length_a     4.26589
_cell_length_b     6.53199
_cell_length_c     10.90649
_cell_angle_alpha  86.33860
_cell_angle_beta   78.72218
_cell_angle_gamma  70.94121
_cell_volume       281.70088
_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 0.17065 0.00000 0.65869 1.00000
  Cs2 Cs 0.82935 1.00000 0.34131 1.00000
  Cs3 Cs 0.57935 0.50000 0.84131 1.00000
  Cs4 Cs 0.92065 0.50000 0.15869 1.00000
  P1 P 0.25000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  H1 H 0.75000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  O1 O 0.30202 0.85853 0.08009 1.00000
  O2 O 0.24063 0.14147 0.91991 1.00000
  O3 O 0.83946 0.85853 0.91991 1.00000
  O4 O 0.61790 0.14147 0.08009 1.00000
  O5 O 0.44798 0.64147 0.41991 1.00000
  O6 O 0.50937 0.35853 0.58009 1.00000
  O7 O 0.91054 0.64147 0.58009 1.00000
  O8 O 0.13210 0.35853 0.41991 1.00000

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