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Mn2Sb

Alexandria ALEX

Alex-ID: agm005482471 · 空间群: I4_1/amd (#141)

基础信息

化学式
Mn2Sb
Alex-ID
agm005482471
元素数
2
位点数
6
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
93.30
ų
晶胞参数 a
7.0940
Å
晶胞参数 b
7.0940
Å
晶胞参数 c
7.0940
Å
α 角
149.21
°
β 角
149.21
°
γ 角
44.11
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2Sb
Mn
4.00 · 66.7%
Sb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.5067
eV/atom
形成能
0.4891
eV/atom
校正后总能量
-41.9887
eV
原始总能量
-41.9887
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
7.3082
总磁矩
0.0504
μB

其他信息

原型 ID

AB2_49_spg141

分解产物

MnSb Mn

计算时间

2023-03-21 13:23:57.168923

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: agm005482471).

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 agm005482471
data_agm005482471
_cell_length_a     7.09398
_cell_length_b     7.09398
_cell_length_c     7.09398
_cell_angle_alpha  149.20678
_cell_angle_beta   149.20678
_cell_angle_gamma  44.10703
_cell_volume       93.29505
_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
  Mn1 Mn 0.83400 0.33400 0.50000 1.00000
  Mn2 Mn 0.91600 0.91600 0.00000 1.00000
  Mn3 Mn 0.66600 0.16600 0.50000 1.00000
  Mn4 Mn 0.08400 0.08400 0.00000 1.00000
  Sb1 Sb 0.25000 0.75000 0.50000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
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