CsNa3P4(HO2)8

Alexandria ALEX

Alex-ID: agm005250122 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

CsNa3P4(HO2)8

Alex-ID

agm005250122

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

406.41

Å³

晶胞参数 a

7.0977

晶胞参数 b

7.8442

晶胞参数 c

9.0144

α 角

115.79

β 角

113.18

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsNa3P4(HO2)8

1.00 · 3.1%

3.00 · 9.4%

4.00 · 12.5%

8.00 · 25.0%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.0371

eV/atom

形成能

-2.1630

eV/atom

校正后总能量

-200.9191

原始总能量

-189.6824

电子结构

间接带隙

5.0454

直接带隙

5.1521

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB3C4D8E16_2_spg44

分解产物

NaP(HO2)2 CsP(HO2)2

计算时间

2024-10-05 11:53:44

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: agm005250122).

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 agm005250122
data_agm005250122
_cell_length_a     7.09769
_cell_length_b     7.84425
_cell_length_c     9.01444
_cell_angle_alpha  115.79124
_cell_angle_beta   113.18395
_cell_angle_gamma  90.00000
_cell_volume       406.40757
_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 0.83007 0.50000 0.00000 1.00000
  Na1 Na 0.26160 0.22065 0.44130 1.00000
  Na2 Na 0.82030 0.77935 0.55870 1.00000
  Na3 Na 0.99526 0.00000 0.00000 1.00000
  P1 P 0.41403 0.40535 0.20234 1.00000
  P2 P 0.21169 0.59465 0.79766 1.00000
  P3 P 0.21169 0.20301 0.79766 1.00000
  P4 P 0.41403 0.79699 0.20234 1.00000
  H1 H 0.51942 0.76145 0.72080 1.00000
  H2 H 0.79862 0.23855 0.27920 1.00000
  H3 H 0.79862 0.04065 0.27920 1.00000
  H4 H 0.51942 0.95935 0.72080 1.00000
  H5 H 0.65857 0.35364 0.50899 1.00000
  H6 H 0.14957 0.64636 0.49101 1.00000
  H7 H 0.14957 0.84465 0.49101 1.00000
  H8 H 0.65857 0.15535 0.50899 1.00000
  O1 O 0.63398 0.28567 0.57134 1.00000
  O2 O 0.06264 0.71433 0.42866 1.00000
  O3 O 0.87278 0.13011 0.26022 1.00000
  O4 O 0.61256 0.86989 0.73978 1.00000
  O5 O 0.63900 0.44204 0.33608 1.00000
  O6 O 0.30292 0.55796 0.66392 1.00000
  O7 O 0.30292 0.10596 0.66392 1.00000
  O8 O 0.63900 0.89404 0.33608 1.00000
  O9 O 0.24201 0.30137 0.20705 1.00000
  O10 O 0.03496 0.69863 0.79295 1.00000
  O11 O 0.03496 0.09432 0.79295 1.00000
  O12 O 0.24201 0.90568 0.20705 1.00000
  O13 O 0.13264 0.39243 0.78486 1.00000
  O14 O 0.34778 0.60757 0.21514 1.00000
  O15 O 0.41200 0.29917 0.00000 1.00000
  O16 O 0.41200 0.70083 0.00000 1.00000

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