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Mn2In3Os2

Alexandria ALEX

Alex-ID: agm010017461 · 空间群: Immm (#71)

基础信息

化学式
Mn2In3Os2
Alex-ID
agm010017461
元素数
3
位点数
7
空间群
Immm (#71)
晶系
orthorhombic
体积
118.03
ų
晶胞参数 a
9.3513
Å
晶胞参数 b
9.3513
Å
晶胞参数 c
9.3513
Å
α 角
161.14
°
β 角
153.46
°
γ 角
32.76
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2In3Os2
Mn
2.00 · 28.6%
In
3.00 · 42.9%
Os
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.4638
eV/atom
形成能
0.4465
eV/atom
校正后总能量
-45.9820
eV
原始总能量
-45.9820
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0113
eV
费米能级态密度
6.9630
总磁矩
4.0303
μB

其他信息

原型 ID

A2B2C3_33_spg71

分解产物

In MnOs

计算时间

2024-05-29 21:06:10.629041

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: agm010017461).

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 agm010017461
data_agm010017461
_cell_length_a     9.35131
_cell_length_b     9.35131
_cell_length_c     9.35131
_cell_angle_alpha  161.13687
_cell_angle_beta   153.46219
_cell_angle_gamma  32.76119
_cell_volume       118.03299
_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 0.43120 0.43120 0.00000 1.00000
  Mn2 Mn 0.56880 0.56880 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.29809 0.79809 0.50000 1.00000
  In3 In 0.70191 0.20191 0.50000 1.00000
  Os1 Os 0.86481 0.36481 0.50000 1.00000
  Os2 Os 0.13519 0.63519 0.50000 1.00000
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