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Mn2CrP

Alexandria ALEX

Alex-ID: agm005719084 · 空间群: Cmcm (#63)

基础信息

化学式
Mn2CrP
Alex-ID
agm005719084
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
89.14
ų
晶胞参数 a
2.7869
Å
晶胞参数 b
4.9872
Å
晶胞参数 c
6.6793
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.22
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2CrP
Mn
4.00 · 50.0%
Cr
2.00 · 25.0%
P
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1063
eV/atom
形成能
-0.2761
eV/atom
校正后总能量
-68.9533
eV
原始总能量
-68.9533
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
7.7853
总磁矩
0.9428
μB

其他信息

原型 ID

ABC2_63_spg63

分解产物

Mn5Cr7P4 Mn3P

计算时间

2023-07-13 08:02:34.695292

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: agm005719084).

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 agm005719084
data_agm005719084
_cell_length_a     2.78689
_cell_length_b     4.98723
_cell_length_c     6.67925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.22455
_cell_volume       89.13693
_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 0.37061 0.74123 0.54146 1.00000
  Mn2 Mn 0.62939 0.25877 0.45854 1.00000
  Mn3 Mn 0.62939 0.25877 0.04146 1.00000
  Mn4 Mn 0.37061 0.74123 0.95854 1.00000
  Cr1 Cr 0.96306 0.92613 0.25000 1.00000
  Cr2 Cr 0.03694 0.07387 0.75000 1.00000
  P1 P 0.24794 0.49588 0.25000 1.00000
  P2 P 0.75206 0.50412 0.75000 1.00000
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