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Mg3H8Se

Alexandria ALEX

Alex-ID: agm007444428 · 空间群: P-1 (#2)

基础信息

化学式
Mg3H8Se
Alex-ID
agm007444428
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
136.83
ų
晶胞参数 a
5.4365
Å
晶胞参数 b
5.2464
Å
晶胞参数 c
5.9378
Å
α 角
121.04
°
β 角
100.67
°
γ 角
70.58
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3H8Se
Mg
3.00 · 25.0%
H
8.00 · 66.7%
Se
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.3558
eV/atom
形成能
-0.0213
eV/atom
校正后总能量
-34.4484
eV
原始总能量
-34.4484
eV

电子结构

间接带隙
1.7433
eV
直接带隙
1.9540
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_607_spg12

分解产物

MgH6 MgH2 MgSe

计算时间

2025-06-11 22:19:05

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: agm007444428).

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 agm007444428
data_agm007444428
_cell_length_a     5.43646
_cell_length_b     5.24637
_cell_length_c     5.93783
_cell_angle_alpha  121.04438
_cell_angle_beta   100.66589
_cell_angle_gamma  70.58378
_cell_volume       136.82815
_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
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.65597 0.65850 0.43340 1.00000
  Mg3 Mg 0.34403 0.34150 0.56660 1.00000
  H1 H 0.97556 0.80638 0.64880 1.00000
  H2 H 0.55388 0.93773 0.29171 1.00000
  H3 H 0.84429 0.39509 0.09438 1.00000
  H4 H 0.02444 0.19362 0.35120 1.00000
  H5 H 0.15571 0.60491 0.90562 1.00000
  H6 H 0.44612 0.06227 0.70829 1.00000
  H7 H 0.39959 0.42659 0.27892 1.00000
  H8 H 0.60041 0.57341 0.72108 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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