导航

HEAS Data Platform · 材料科学计算数据库

Mg5Sb3

Alexandria ALEX

Alex-ID: agm005535367 · 空间群: Cm (#8)

基础信息

化学式
Mg5Sb3
Alex-ID
agm005535367
元素数
2
位点数
16
空间群
Cm (#8)
晶系
monoclinic
体积
423.30
ų
晶胞参数 a
7.6205
Å
晶胞参数 b
8.6053
Å
晶胞参数 c
8.0512
Å
α 角
78.69
°
β 角
61.75
°
γ 角
65.52
°

组成

元素组成(原子分数)
组成信息
化学式
Mg5Sb3
Mg
10.00 · 62.5%
Sb
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0864
eV/atom
形成能
-0.2666
eV/atom
校正后总能量
-44.9459
eV
原始总能量
-44.9459
eV

电子结构

间接带隙
0.2508
eV
直接带隙
0.4520
eV
费米能级态密度
0.3964
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_28_spg42

分解产物

Mg3Sb2 Mg

计算时间

2023-05-28 01:14:09.340629

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: agm005535367).

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 agm005535367
data_agm005535367
_cell_length_a     7.62051
_cell_length_b     8.60528
_cell_length_c     8.05123
_cell_angle_alpha  78.69182
_cell_angle_beta   61.75445
_cell_angle_gamma  65.52235
_cell_volume       423.30318
_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 0.16757 0.87700 0.70457 1.00000
  Mg2 Mg 0.01806 0.27658 0.85291 1.00000
  Mg3 Mg 0.19924 0.53959 0.50000 1.00000
  Mg4 Mg 0.37214 0.87700 0.29543 1.00000
  Mg5 Mg 0.75401 0.70830 0.88829 1.00000
  Mg6 Mg 0.37097 0.27658 0.14709 1.00000
  Mg7 Mg 0.65674 0.11868 0.73150 1.00000
  Mg8 Mg 0.63234 0.56302 0.50000 1.00000
  Mg9 Mg 0.14230 0.70830 0.11171 1.00000
  Mg10 Mg 0.88824 0.11868 0.26850 1.00000
  Sb1 Sb 0.61341 0.46434 0.17357 1.00000
  Sb2 Sb 0.74910 0.97301 0.05834 1.00000
  Sb3 Sb 0.01553 0.26546 0.50000 1.00000
  Sb4 Sb 0.81926 0.80277 0.50000 1.00000
  Sb5 Sb 0.30743 0.97301 0.94166 1.00000
  Sb6 Sb 0.28698 0.46434 0.82643 1.00000
获取直接链接