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GaH3

Alexandria ALEX

Alex-ID: agm083036633 · 空间群: P1 (#1)

基础信息

化学式
GaH3
Alex-ID
agm083036633
元素数
2
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
173.76
ų
晶胞参数 a
6.7249
Å
晶胞参数 b
6.0940
Å
晶胞参数 c
6.6613
Å
α 角
133.81
°
β 角
102.61
°
γ 角
98.63
°

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
0.0706
eV/atom
形成能
0.0546
eV/atom
校正后总能量
-50.1209
eV
原始总能量
-50.1209
eV

电子结构

间接带隙
0.6011
eV
直接带隙
0.8094
eV
费米能级态密度
-0.0278
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_6237_spg1

分解产物

GaH6 Ga

计算时间

2025-05-28 00:58:28

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: agm083036633).

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 agm083036633
data_agm083036633
_cell_length_a     6.72486
_cell_length_b     6.09403
_cell_length_c     6.66135
_cell_angle_alpha  133.81206
_cell_angle_beta   102.61188
_cell_angle_gamma  98.63259
_cell_volume       173.76216
_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 0.22765 0.27703 0.36254 1.00000
  Ga2 Ga 0.23381 0.06328 0.59107 1.00000
  Ga3 Ga 0.86226 0.33155 0.23498 1.00000
  Ga4 Ga 0.43103 0.13210 0.02034 1.00000
  H1 H 0.38519 0.70185 0.74104 1.00000
  H2 H 0.96141 0.71842 0.36087 1.00000
  H3 H 0.98588 0.74441 0.76506 1.00000
  H4 H 0.85938 0.63019 0.68163 1.00000
  H5 H 0.76098 0.92680 0.62131 1.00000
  H6 H 0.67871 0.97638 0.69009 1.00000
  H7 H 0.07226 0.43902 0.84042 1.00000
  H8 H 0.09357 0.41240 0.93844 1.00000
  H9 H 0.53548 0.74701 0.20430 1.00000
  H10 H 0.75611 0.56649 0.93861 1.00000
  H11 H 0.50163 0.87053 0.22214 1.00000
  H12 H 0.65464 0.46254 0.78716 1.00000
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