CsP(HO2)2

Alexandria ALEX

Alex-ID: agm003219783 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

CsP(HO2)2

Alex-ID

agm003219783

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

246.69

Å³

晶胞参数 a

6.4618

晶胞参数 b

4.9489

晶胞参数 c

8.0281

α 角

73.92

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsP(HO2)2

2.00 · 12.5%

4.00 · 25.0%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-2.2320

eV/atom

校正后总能量

-100.8696

原始总能量

-95.2513

电子结构

间接带隙

5.1281

直接带隙

5.2106

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

ABC2D4_103_spg11

分解产物

CsP(HO2)2

计算时间

2021-12-06 07:40:08.326176

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: agm003219783).

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 agm003219783
data_agm003219783
_cell_length_a     6.46175
_cell_length_b     4.94890
_cell_length_c     8.02810
_cell_angle_alpha  73.92361
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.68728
_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 0.78189 0.72355 0.73194 1.00000
  Cs2 Cs 0.28189 0.27645 0.26806 1.00000
  P1 P 0.76998 0.79995 0.23437 1.00000
  P2 P 0.26998 0.20005 0.76563 1.00000
  H1 H 0.01674 0.96563 0.02494 1.00000
  H2 H 0.51674 0.03437 0.97506 1.00000
  H3 H 0.77517 0.32932 0.34654 1.00000
  H4 H 0.27517 0.67068 0.65346 1.00000
  O1 O 0.97868 0.79170 0.13000 1.00000
  O2 O 0.47868 0.20830 0.87000 1.00000
  O3 O 0.58154 0.80092 0.11839 1.00000
  O4 O 0.08154 0.19908 0.88161 1.00000
  O5 O 0.27491 0.96891 0.67510 1.00000
  O6 O 0.77491 0.03109 0.32490 1.00000
  O7 O 0.77758 0.51092 0.38358 1.00000
  O8 O 0.27758 0.48908 0.61642 1.00000

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