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Mn3CoPt2

Alexandria ALEX

Alex-ID: agm019319982 · 空间群: Imma (#74)

基础信息

化学式
Mn3CoPt2
Alex-ID
agm019319982
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
169.73
ų
晶胞参数 a
7.4014
Å
晶胞参数 b
7.4014
Å
晶胞参数 c
6.3109
Å
α 角
64.79
°
β 角
115.21
°
γ 角
146.76
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3CoPt2
Mn
6.00 · 50.0%
Co
2.00 · 16.7%
Pt
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0214
eV/atom
形成能
-0.2118
eV/atom
校正后总能量
-96.1591
eV
原始总能量
-96.1591
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0389
eV
费米能级态密度
4.5328
总磁矩
27.4624
μB

其他信息

原型 ID

AB2C3_4613_spg9

分解产物

Mn2Pt Co MnPt

计算时间

2025-04-14 03:40:37

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: agm019319982).

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 agm019319982
data_agm019319982
_cell_length_a     7.40139
_cell_length_b     7.40139
_cell_length_c     6.31088
_cell_angle_alpha  64.78868
_cell_angle_beta   115.21132
_cell_angle_gamma  146.76435
_cell_volume       169.73005
_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 0.67043 0.32957 0.68957 1.00000
  Mn2 Mn 0.32961 0.67039 0.84876 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mn4 Mn 0.32957 0.67043 0.31043 1.00000
  Mn5 Mn 0.00000 0.00000 0.50000 1.00000
  Mn6 Mn 0.67039 0.32961 0.15124 1.00000
  Co1 Co 0.83514 0.16486 0.08518 1.00000
  Co2 Co 0.16486 0.83514 0.91482 1.00000
  Pt1 Pt 0.16790 0.83210 0.41792 1.00000
  Pt2 Pt 0.49755 0.50245 0.74749 1.00000
  Pt3 Pt 0.83210 0.16790 0.58208 1.00000
  Pt4 Pt 0.50245 0.49755 0.25251 1.00000
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