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GaH2Cl

Alexandria ALEX

Alex-ID: agm005704940 · 空间群: Pnna (#52)

基础信息

化学式
GaH2Cl
Alex-ID
agm005704940
元素数
3
位点数
16
空间群
Pnna (#52)
晶系
orthorhombic
体积
311.93
ų
晶胞参数 a
4.8111
Å
晶胞参数 b
5.7357
Å
晶胞参数 c
11.3035
Å
α 角
90.05
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
GaH2Cl
Ga
4.00 · 25.0%
H
8.00 · 50.0%
Cl
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0333
eV/atom
形成能
-0.5202
eV/atom
校正后总能量
-51.3734
eV
原始总能量
-51.3734
eV

电子结构

间接带隙
4.7165
eV
直接带隙
4.7411
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2_7706_spg52

分解产物

Ga4HCl6 GaH4Cl Ga

计算时间

2023-07-10 17:26:17.353023

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: agm005704940).

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 agm005704940
data_agm005704940
_cell_length_a     4.81114
_cell_length_b     5.73575
_cell_length_c     11.30349
_cell_angle_alpha  90.04975
_cell_angle_beta   89.98659
_cell_angle_gamma  89.99738
_cell_volume       311.92522
_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 0.00016 0.24990 0.38357 1.00000
  Ga2 Ga 0.99984 0.75010 0.61643 1.00000
  Ga3 Ga 0.50023 0.25017 0.11646 1.00000
  Ga4 Ga 0.49977 0.74983 0.88354 1.00000
  H1 H 0.27833 0.08272 0.06626 1.00000
  H2 H 0.72167 0.91728 0.93374 1.00000
  H3 H 0.77813 0.41732 0.43386 1.00000
  H4 H 0.22187 0.58268 0.56614 1.00000
  H5 H 0.27802 0.58225 0.93368 1.00000
  H6 H 0.72198 0.41775 0.06632 1.00000
  H7 H 0.77804 0.91769 0.56629 1.00000
  H8 H 0.22196 0.08231 0.43371 1.00000
  Cl1 Cl 0.74967 0.50989 0.74972 1.00000
  Cl2 Cl 0.25033 0.49011 0.25028 1.00000
  Cl3 Cl 0.24953 0.98999 0.75020 1.00000
  Cl4 Cl 0.75047 0.01001 0.24980 1.00000
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