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PHF2

Alexandria ALEX

Alex-ID: agm005286485 · 空间群: P2_12_12_1 (#19)

基础信息

化学式
PHF2
Alex-ID
agm005286485
元素数
3
位点数
16
空间群
P2_12_12_1 (#19)
晶系
orthorhombic
体积
243.59
ų
晶胞参数 a
4.5234
Å
晶胞参数 b
6.5810
Å
晶胞参数 c
8.1829
Å
α 角
90.00
°
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
PHF2
P
4.00 · 25.0%
H
4.00 · 25.0%
F
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1221
eV/atom
形成能
-1.7205
eV/atom
校正后总能量
-73.4910
eV
原始总能量
-73.4910
eV

电子结构

间接带隙
3.5440
eV
直接带隙
3.5478
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_765_spg19

分解产物

PH3F2 P PF3

计算时间

2023-05-07 03:31:04.224972

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: agm005286485).

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 agm005286485
data_agm005286485
_cell_length_a     4.52344
_cell_length_b     6.58096
_cell_length_c     8.18292
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.59363
_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
  P1 P 0.72491 0.40153 0.93106 1.00000
  P2 P 0.22491 0.09847 0.06894 1.00000
  P3 P 0.27509 0.90153 0.56894 1.00000
  P4 P 0.77509 0.59847 0.43106 1.00000
  H1 H 0.51273 0.53640 0.00238 1.00000
  H2 H 0.01273 0.96360 0.99762 1.00000
  H3 H 0.48727 0.03640 0.49762 1.00000
  H4 H 0.98727 0.46360 0.50238 1.00000
  F1 F 0.94550 0.63263 0.25953 1.00000
  F2 F 0.44550 0.86737 0.74047 1.00000
  F3 F 0.05450 0.13263 0.24047 1.00000
  F4 F 0.55450 0.36737 0.75953 1.00000
  F5 F 0.55177 0.42196 0.36799 1.00000
  F6 F 0.05177 0.07804 0.63201 1.00000
  F7 F 0.44823 0.92196 0.13201 1.00000
  F8 F 0.94823 0.57804 0.86799 1.00000
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