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Mg12Bi5Sb2

Alexandria ALEX

Alex-ID: agm005672135 · 空间群: C2/m (#12)

基础信息

化学式
Mg12Bi5Sb2
Alex-ID
agm005672135
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
571.92
ų
晶胞参数 a
8.3704
Å
晶胞参数 b
8.5915
Å
晶胞参数 c
9.4094
Å
α 角
102.70
°
β 角
90.00
°
γ 角
119.15
°

组成

元素组成(原子分数)
组成信息
化学式
Mg12Bi5Sb2
Mg
12.00 · 63.2%
Bi
5.00 · 26.3%
Sb
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.0997
eV/atom
形成能
-0.1355
eV/atom
校正后总能量
-49.3588
eV
原始总能量
-49.3588
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
6.0640
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_119_spg12

分解产物

Mg3Bi2 Mg Mg3Sb2

计算时间

2023-06-25 23:08:40.772335

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: agm005672135).

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 agm005672135
data_agm005672135
_cell_length_a     8.37045
_cell_length_b     8.59147
_cell_length_c     9.40943
_cell_angle_alpha  102.70245
_cell_angle_beta   90.00000
_cell_angle_gamma  119.15259
_cell_volume       571.91842
_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 0.91194 0.82387 0.15933 1.00000
  Mg2 Mg 0.12538 0.62788 0.88913 1.00000
  Mg3 Mg 0.50251 0.62788 0.88913 1.00000
  Mg4 Mg 0.06080 0.68396 0.41387 1.00000
  Mg5 Mg 0.62316 0.68396 0.41387 1.00000
  Mg6 Mg 0.50619 0.01239 0.82667 1.00000
  Mg7 Mg 0.49381 0.98761 0.17333 1.00000
  Mg8 Mg 0.93920 0.31604 0.58613 1.00000
  Mg9 Mg 0.37684 0.31604 0.58613 1.00000
  Mg10 Mg 0.87462 0.37212 0.11087 1.00000
  Mg11 Mg 0.49749 0.37212 0.11087 1.00000
  Mg12 Mg 0.08806 0.17613 0.84067 1.00000
  Bi1 Bi 0.32573 0.65146 0.60609 1.00000
  Bi2 Bi 0.29515 0.59030 0.17135 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.70485 0.40970 0.82865 1.00000
  Bi5 Bi 0.67427 0.34854 0.39391 1.00000
  Sb1 Sb 0.78031 0.00000 0.00000 1.00000
  Sb2 Sb 0.21969 1.00000 1.00000 1.00000
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