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GaH2F

Alexandria ALEX

Alex-ID: agm005704846 · 空间群: Pnna (#52)

基础信息

化学式
GaH2F
Alex-ID
agm005704846
元素数
3
位点数
16
空间群
Pnna (#52)
晶系
orthorhombic
体积
239.47
ų
晶胞参数 a
4.5127
Å
晶胞参数 b
4.3525
Å
晶胞参数 c
12.1918
Å
α 角
89.99
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
GaH2F
Ga
4.00 · 25.0%
H
8.00 · 50.0%
F
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0585
eV/atom
形成能
-0.9658
eV/atom
校正后总能量
-59.1705
eV
原始总能量
-59.1705
eV

电子结构

间接带隙
4.7598
eV
直接带隙
4.9167
eV
费米能级态密度
0.0000
总磁矩
0.0004
μB

其他信息

原型 ID

ABC2_7706_spg52

分解产物

H9F Ga GaF3

计算时间

2023-07-10 17:30:39.659565

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: agm005704846).

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 agm005704846
data_agm005704846
_cell_length_a     4.51273
_cell_length_b     4.35251
_cell_length_c     12.19179
_cell_angle_alpha  89.98939
_cell_angle_beta   89.99917
_cell_angle_gamma  90.00555
_cell_volume       239.46707
_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
  Ga1 Ga 0.00049 0.25007 0.36069 1.00000
  Ga2 Ga 0.99951 0.74993 0.63931 1.00000
  Ga3 Ga 0.50051 0.24995 0.13927 1.00000
  Ga4 Ga 0.49949 0.75005 0.86073 1.00000
  H1 H 0.30129 0.99186 0.09359 1.00000
  H2 H 0.69871 0.00814 0.90641 1.00000
  H3 H 0.80133 0.50813 0.40638 1.00000
  H4 H 0.19867 0.49187 0.59362 1.00000
  H5 H 0.30039 0.49202 0.90655 1.00000
  H6 H 0.69961 0.50798 0.09345 1.00000
  H7 H 0.80044 0.00798 0.59349 1.00000
  H8 H 0.19956 0.99202 0.40651 1.00000
  F1 F 0.74948 0.55403 0.75005 1.00000
  F2 F 0.25052 0.44597 0.24995 1.00000
  F3 F 0.24946 0.94595 0.75000 1.00000
  F4 F 0.75054 0.05405 0.25000 1.00000
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