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Mg5Sb5H2

Alexandria ALEX

Alex-ID: agm006353161 · 空间群: C2/m (#12)

基础信息

化学式
Mg5Sb5H2
Alex-ID
agm006353161
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
289.15
ų
晶胞参数 a
6.7539
Å
晶胞参数 b
6.7539
Å
晶胞参数 c
14.5510
Å
α 角
69.61
°
β 角
69.61
°
γ 角
27.82
°

组成

元素组成(原子分数)
组成信息
化学式
Mg5Sb5H2
Mg
5.00 · 41.7%
Sb
5.00 · 41.7%
H
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1375
eV/atom
形成能
-0.1416
eV/atom
校正后总能量
-36.7639
eV
原始总能量
-36.7639
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.6765
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_250_spg2

分解产物

SbH3 Mg3Sb2 Sb

计算时间

2024-02-23 23:53:07

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: agm006353161).

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 agm006353161
data_agm006353161
_cell_length_a     6.75388
_cell_length_b     6.75388
_cell_length_c     14.55096
_cell_angle_alpha  69.60625
_cell_angle_beta   69.60625
_cell_angle_gamma  27.82386
_cell_volume       289.15176
_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 0.06899 0.06899 0.13672 1.00000
  Mg2 Mg 0.65928 0.65928 0.77626 1.00000
  Mg3 Mg 0.34072 0.34072 0.22374 1.00000
  Mg4 Mg 0.93101 0.93101 0.86328 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.64326 0.64326 0.57416 1.00000
  Sb3 Sb 0.63348 0.63348 0.27355 1.00000
  Sb4 Sb 0.36652 0.36652 0.72645 1.00000
  Sb5 Sb 0.35674 0.35674 0.42584 1.00000
  H1 H 0.07994 0.07994 0.78307 1.00000
  H2 H 0.92006 0.92006 0.21693 1.00000
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