CsInP4(H2O7)2

Alexandria ALEX

Alex-ID: agm006325894 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsInP4(H2O7)2

Alex-ID

agm006325894

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

337.42

Å³

晶胞参数 a

5.2678

晶胞参数 b

8.2479

晶胞参数 c

8.3395

α 角

96.60

β 角

106.69

γ 角

99.34

组成

元素组成（原子分数）

组成信息

化学式

CsInP4(H2O7)2

1.00 · 4.2%

4.00 · 16.7%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0044

eV/atom

形成能

-2.3187

eV/atom

校正后总能量

-163.2893

原始总能量

-153.4572

电子结构

间接带隙

4.6806

直接带隙

4.7067

费米能级态密度

0.0000

总磁矩

-0.0002

μB

其他信息

原型 ID

ABC4D4E14_1_spg2

分解产物

CsInP3HO10 PH3O4

计算时间

2024-04-07 07:44:00

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: agm006325894).

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 agm006325894
data_agm006325894
_cell_length_a     5.26780
_cell_length_b     8.24788
_cell_length_c     8.33951
_cell_angle_alpha  96.60021
_cell_angle_beta   106.69279
_cell_angle_gamma  99.34265
_cell_volume       337.42225
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  P1 P 0.95841 0.75260 0.57565 1.00000
  P2 P 0.04159 0.24740 0.42435 1.00000
  P3 P 0.55241 0.67400 0.23080 1.00000
  P4 P 0.44759 0.32600 0.76920 1.00000
  H1 H 0.84688 0.57355 0.74948 1.00000
  H2 H 0.15312 0.42645 0.25052 1.00000
  H3 H 0.28970 0.40281 0.98360 1.00000
  H4 H 0.71030 0.59719 0.01640 1.00000
  O1 O 0.32738 0.52070 0.15771 1.00000
  O2 O 0.67262 0.47930 0.84229 1.00000
  O3 O 0.47502 0.84192 0.26394 1.00000
  O4 O 0.52498 0.15808 0.73606 1.00000
  O5 O 0.84040 0.90062 0.62711 1.00000
  O6 O 0.15960 0.09938 0.37289 1.00000
  O7 O 0.73737 0.63635 0.40925 1.00000
  O8 O 0.26263 0.36365 0.59075 1.00000
  O9 O 0.77232 0.20232 0.45552 1.00000
  O10 O 0.22768 0.79768 0.54448 1.00000
  O11 O 0.99990 0.64049 0.71515 1.00000
  O12 O 0.00010 0.35951 0.28485 1.00000
  O13 O 0.26204 0.30710 0.88686 1.00000
  O14 O 0.73796 0.69290 0.11314 1.00000

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