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GaH3

Alexandria ALEX

Alex-ID: agm070967904 · 空间群: Cm (#8)

基础信息

化学式
GaH3
Alex-ID
agm070967904
元素数
2
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
185.82
ų
晶胞参数 a
7.7892
Å
晶胞参数 b
7.7892
Å
晶胞参数 c
6.1922
Å
α 角
74.08
°
β 角
105.92
°
γ 角
45.08
°

组成

元素组成(原子分数)
组成信息
化学式
GaH3
Ga
4.00 · 25.0%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.1079
eV/atom
形成能
0.0918
eV/atom
校正后总能量
-49.5255
eV
原始总能量
-49.5255
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1454
eV
费米能级态密度
1.8345
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_6399_spg8

分解产物

GaH6 Ga

计算时间

2025-06-13 13:13:40

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: agm070967904).

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 agm070967904
data_agm070967904
_cell_length_a     7.78918
_cell_length_b     7.78918
_cell_length_c     6.19216
_cell_angle_alpha  74.07889
_cell_angle_beta   105.92111
_cell_angle_gamma  45.08110
_cell_volume       185.82380
_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 0.99640 0.00360 0.33092 1.00000
  Ga2 Ga 0.77951 0.22049 0.56630 1.00000
  Ga3 Ga 0.12615 0.68768 0.11585 1.00000
  Ga4 Ga 0.31232 0.87385 0.11585 1.00000
  H1 H 0.44108 0.35626 0.79580 1.00000
  H2 H 0.63732 0.82719 0.10371 1.00000
  H3 H 0.19688 0.24704 0.10165 1.00000
  H4 H 0.55329 0.65803 0.83577 1.00000
  H5 H 0.19019 0.22094 0.55565 1.00000
  H6 H 0.78513 0.71205 0.54340 1.00000
  H7 H 0.64374 0.55892 0.79580 1.00000
  H8 H 0.17281 0.36268 0.10371 1.00000
  H9 H 0.75296 0.80312 0.10165 1.00000
  H10 H 0.34197 0.44671 0.83577 1.00000
  H11 H 0.28795 0.21487 0.54340 1.00000
  H12 H 0.77906 0.80981 0.55565 1.00000
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