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LiMgAsH6

Alexandria ALEX

Alex-ID: agm078933451 · 空间群: C2 (#5)

基础信息

化学式
LiMgAsH6
Alex-ID
agm078933451
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
111.16
ų
晶胞参数 a
5.6349
Å
晶胞参数 b
5.6349
Å
晶胞参数 c
4.3256
Å
α 角
76.05
°
β 角
103.95
°
γ 角
64.94
°

组成

元素组成(原子分数)
组成信息
化学式
LiMgAsH6
Li
1.00 · 11.1%
Mg
1.00 · 11.1%
As
1.00 · 11.1%
H
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2548
eV/atom
形成能
-0.0182
eV/atom
校正后总能量
-27.7597
eV
原始总能量
-27.7597
eV

电子结构

间接带隙
2.5997
eV
直接带隙
2.8974
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_233_spg5

分解产物

MgH6 LiH LiMgAs AsH9

计算时间

2025-06-11 20:16:56

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: agm078933451).

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 agm078933451
data_agm078933451
_cell_length_a     5.63487
_cell_length_b     5.63487
_cell_length_c     4.32563
_cell_angle_alpha  76.04851
_cell_angle_beta   103.95149
_cell_angle_gamma  64.93572
_cell_volume       111.15942
_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 0.03306 0.03306 0.50000 1.00000
  Mg1 Mg 0.72823 0.72823 0.00000 1.00000
  As1 As 0.32616 0.32616 0.00000 1.00000
  H1 H 0.40482 0.47017 0.72400 1.00000
  H2 H 0.02814 0.70229 0.84397 1.00000
  H3 H 0.41211 0.89045 0.62035 1.00000
  H4 H 0.89045 0.41211 0.37965 1.00000
  H5 H 0.47017 0.40482 0.27600 1.00000
  H6 H 0.70229 0.02814 0.15603 1.00000
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