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Mn2FeNiSb2

Alexandria ALEX

Alex-ID: agm012784994 · 空间群: R3m (#160)

基础信息

化学式
Mn2FeNiSb2
Alex-ID
agm012784994
元素数
4
位点数
6
空间群
R3m (#160)
晶系
trigonal
体积
101.43
ų
晶胞参数 a
7.2194
Å
晶胞参数 b
7.2194
Å
晶胞参数 c
7.2194
Å
α 角
33.38
°
β 角
33.38
°
γ 角
33.38
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2FeNiSb2
Mn
2.00 · 33.3%
Fe
1.00 · 16.7%
Ni
1.00 · 16.7%
Sb
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0470
eV/atom
形成能
-0.0701
eV/atom
校正后总能量
-41.2514
eV
原始总能量
-41.2514
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
4.2530
总磁矩
5.9903
μB

其他信息

原型 ID

ABC2D2_472_spg160

分解产物

FeNiSb6 MnNiSb Mn Fe

计算时间

2025-04-16 20:01:20

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: agm012784994).

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 agm012784994
data_agm012784994
_cell_length_a     7.21942
_cell_length_b     7.21942
_cell_length_c     7.21942
_cell_angle_alpha  33.38117
_cell_angle_beta   33.38117
_cell_angle_gamma  33.38117
_cell_volume       101.43230
_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 0.37363 0.37363 0.37363 1.00000
  Mn2 Mn 0.87638 0.87638 0.87638 1.00000
  Fe1 Fe 0.00143 0.00143 0.00143 1.00000
  Ni1 Ni 0.49936 0.49936 0.49936 1.00000
  Sb1 Sb 0.12466 0.12466 0.12466 1.00000
  Sb2 Sb 0.62508 0.62508 0.62508 1.00000
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