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PH4

Alexandria ALEX

Alex-ID: agm006199025 · 空间群: P1 (#1)

基础信息

化学式
PH4
Alex-ID
agm006199025
元素数
2
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
94.77
ų
晶胞参数 a
2.6141
Å
晶胞参数 b
2.4908
Å
晶胞参数 c
23.3933
Å
α 角
126.21
°
β 角
121.02
°
γ 角
89.85
°

组成

元素组成(原子分数)
组成信息
化学式
PH4
H
8.00 · 80.0%
P
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1066
eV/atom
形成能
-0.0174
eV/atom
校正后总能量
-36.9121
eV
原始总能量
-36.9121
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2943
eV
费米能级态密度
0.5973
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_2166_spg1

分解产物

PH4

计算时间

2023-10-14 10:59:54

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: agm006199025).

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 agm006199025
data_agm006199025
_cell_length_a     2.61406
_cell_length_b     2.49082
_cell_length_c     23.39333
_cell_angle_alpha  126.20647
_cell_angle_beta   121.01930
_cell_angle_gamma  89.84526
_cell_volume       94.77465
_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
  H1 H 0.20873 0.56744 0.25431 1.00000
  H2 H 0.00784 0.96260 0.96930 1.00000
  H3 H 0.78489 0.59132 0.80905 1.00000
  H4 H 0.24889 0.36169 0.13794 1.00000
  H5 H 0.86300 0.48021 0.50931 1.00000
  H6 H 0.94663 0.33183 0.10303 1.00000
  H7 H 0.48645 0.61214 0.78045 1.00000
  H8 H 0.71638 0.01462 0.94512 1.00000
  P1 P 0.31240 0.02464 0.60741 1.00000
  P2 P 0.65720 0.11089 0.35224 1.00000
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