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HfH2F4

Alexandria ALEX

Alex-ID: agm005995779 · 空间群: P2/m (#10)

基础信息

化学式
HfH2F4
Alex-ID
agm005995779
元素数
3
位点数
7
空间群
P2/m (#10)
晶系
monoclinic
体积
106.12
ų
晶胞参数 a
3.3737
Å
晶胞参数 b
4.5535
Å
晶胞参数 c
7.1616
Å
α 角
105.18
°
β 角
91.88
°
γ 角
89.95
°

组成

元素组成(原子分数)
组成信息
化学式
HfH2F4
Hf
1.00 · 14.3%
H
2.00 · 28.6%
F
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0886
eV/atom
形成能
-2.8753
eV/atom
校正后总能量
-42.2423
eV
原始总能量
-42.2423
eV

电子结构

间接带隙
5.5976
eV
直接带隙
5.6650
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1873_spg10

分解产物

H2 HfF4

计算时间

2023-07-10 07:13:14.880434

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: agm005995779).

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 agm005995779
data_agm005995779
_cell_length_a     3.37371
_cell_length_b     4.55353
_cell_length_c     7.16160
_cell_angle_alpha  105.17699
_cell_angle_beta   91.87718
_cell_angle_gamma  89.95345
_cell_volume       106.12084
_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
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00220 0.55649 0.46978 1.00000
  H2 H 0.99780 0.44351 0.53022 1.00000
  F1 F 0.01285 0.73953 0.17460 1.00000
  F2 F 0.98715 0.26047 0.82540 1.00000
  F3 F 0.49024 0.78087 0.85547 1.00000
  F4 F 0.50976 0.21913 0.14453 1.00000
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