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InPHO4

Alexandria ALEX

Alex-ID: agm007654887 · 空间群: Pc (#7)

基础信息

化学式
InPHO4
Alex-ID
agm007654887
元素数
4
位点数
14
空间群
Pc (#7)
晶系
monoclinic
体积
183.29
ų
晶胞参数 a
6.9167
Å
晶胞参数 b
4.6579
Å
晶胞参数 c
5.7354
Å
α 角
82.71
°
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
InPHO4
In
2.00 · 14.3%
P
2.00 · 14.3%
H
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1267
eV/atom
形成能
-2.0384
eV/atom
校正后总能量
-91.0414
eV
原始总能量
-85.4230
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.4535
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_944_spg11

分解产物

InP(H2O3)2 InP In2P2O7

计算时间

2024-03-16 10:13:58.685960

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: agm007654887).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007654887
data_agm007654887
_cell_length_a     6.91672
_cell_length_b     4.65792
_cell_length_c     5.73539
_cell_angle_alpha  82.70791
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.28551
_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
  In1 In 0.16746 0.97257 0.20321 1.00000
  In2 In 0.83254 0.97257 0.70321 1.00000
  P1 P 0.78314 0.50870 0.25726 1.00000
  P2 P 0.21686 0.50870 0.75726 1.00000
  H1 H 0.51277 0.49206 0.04257 1.00000
  H2 H 0.48723 0.49206 0.54257 1.00000
  O1 O 0.91628 0.25474 0.36356 1.00000
  O2 O 0.90363 0.73972 0.09716 1.00000
  O3 O 0.09637 0.73972 0.59716 1.00000
  O4 O 0.08372 0.25474 0.86356 1.00000
  O5 O 0.63291 0.37054 0.09608 1.00000
  O6 O 0.67572 0.64567 0.45215 1.00000
  O7 O 0.32428 0.64567 0.95215 1.00000
  O8 O 0.36709 0.37054 0.59608 1.00000
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