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LiMg2GaH4

Alexandria ALEX

Alex-ID: agm098596136 · 空间群: Cm (#8)

基础信息

化学式
LiMg2GaH4
Alex-ID
agm098596136
元素数
4
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
100.05
ų
晶胞参数 a
4.6684
Å
晶胞参数 b
4.6684
Å
晶胞参数 c
5.6081
Å
α 角
66.22
°
β 角
113.78
°
γ 角
89.22
°

组成

元素组成(原子分数)
组成信息
化学式
LiMg2GaH4
Li
1.00 · 12.5%
Mg
2.00 · 25.0%
Ga
1.00 · 12.5%
H
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2685
eV/atom
形成能
-0.0329
eV/atom
校正后总能量
-21.3544
eV
原始总能量
-21.3544
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0582
eV
费米能级态密度
1.5115
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_37_spg42

分解产物

Mg2Ga5 LiH MgGa MgH2

计算时间

2025-06-11 18:06:49

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: agm098596136).

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 agm098596136
data_agm098596136
_cell_length_a     4.66844
_cell_length_b     4.66844
_cell_length_c     5.60806
_cell_angle_alpha  66.21525
_cell_angle_beta   113.78475
_cell_angle_gamma  89.22304
_cell_volume       100.05208
_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
  Li1 Li 0.50121 0.49879 0.00668 1.00000
  Mg1 Mg 0.74302 0.72921 0.50656 1.00000
  Mg2 Mg 0.27079 0.25698 0.50656 1.00000
  Ga1 Ga 0.03282 0.96718 0.98044 1.00000
  H1 H 0.49460 0.14861 0.33270 1.00000
  H2 H 0.46030 0.53970 0.64993 1.00000
  H3 H 0.85139 0.50540 0.33270 1.00000
  H4 H 0.12945 0.87055 0.68538 1.00000
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