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MgH

Alexandria ALEX

Alex-ID: agm095941215 · 空间群: Imm2 (#44)

基础信息

化学式
MgH
Alex-ID
agm095941215
元素数
2
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
152.75
ų
晶胞参数 a
3.1318
Å
晶胞参数 b
4.6530
Å
晶胞参数 c
10.4824
Å
α 角
90.01
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
MgH
Mg
6.00 · 50.0%
H
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1656
eV/atom
形成能
-0.0430
eV/atom
校正后总能量
-29.5219
eV
原始总能量
-29.5219
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
3.4033
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2356_spg44

分解产物

MgH2 Mg

计算时间

2025-05-27 12:27:57

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: agm095941215).

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 agm095941215
data_agm095941215
_cell_length_a     3.13179
_cell_length_b     4.65304
_cell_length_c     10.48239
_cell_angle_alpha  90.01019
_cell_angle_beta   90.00375
_cell_angle_gamma  90.01196
_cell_volume       152.75309
_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 0.74999 0.95223 0.15520 1.00000
  Mg2 Mg 0.24999 0.45311 0.34474 1.00000
  Mg3 Mg 0.74996 0.95216 0.84485 1.00000
  Mg4 Mg 0.25003 0.45323 0.65532 1.00000
  Mg5 Mg 0.24997 0.47946 0.99997 1.00000
  Mg6 Mg 0.75002 0.98045 0.49999 1.00000
  H1 H 0.25003 0.21997 0.18275 1.00000
  H2 H 0.75002 0.72105 0.31746 1.00000
  H3 H 0.24999 0.21987 0.81722 1.00000
  H4 H 0.75007 0.72123 0.68250 1.00000
  H5 H 0.74995 0.21612 0.00001 1.00000
  H6 H 0.24999 0.71727 0.50001 1.00000
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