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MgSbH

Alexandria ALEX

Alex-ID: agm005654448 · 空间群: P-1 (#2)

基础信息

化学式
MgSbH
Alex-ID
agm005654448
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
145.39
ų
晶胞参数 a
5.0034
Å
晶胞参数 b
8.9784
Å
晶胞参数 c
4.9872
Å
α 角
73.53
°
β 角
121.60
°
γ 角
130.13
°

组成

元素组成(原子分数)
组成信息
化学式
MgSbH
Mg
2.00 · 33.3%
Sb
2.00 · 33.3%
H
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1890
eV/atom
形成能
-0.0555
eV/atom
校正后总能量
-18.2465
eV
原始总能量
-18.2465
eV

电子结构

间接带隙
0.8295
eV
直接带隙
1.0156
eV
费米能级态密度
-0.0167
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_5982_spg2

分解产物

SbH3 Mg3Sb2

计算时间

2023-06-17 15:44:21.108472

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: agm005654448).

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 agm005654448
data_agm005654448
_cell_length_a     5.00342
_cell_length_b     8.97836
_cell_length_c     4.98718
_cell_angle_alpha  73.53025
_cell_angle_beta   121.59782
_cell_angle_gamma  130.12961
_cell_volume       145.39475
_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 0.75390 0.30966 0.24722 1.00000
  Mg2 Mg 0.24610 0.69034 0.75278 1.00000
  Sb1 Sb 0.03898 0.27321 0.91956 1.00000
  Sb2 Sb 0.96102 0.72679 0.08044 1.00000
  H1 H 0.36393 0.97514 0.20327 1.00000
  H2 H 0.63607 0.02486 0.79673 1.00000
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