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Mn2Cr2H

Alexandria ALEX

Alex-ID: agm007282579 · 空间群: Pm (#6)

基础信息

化学式
Mn2Cr2H
Alex-ID
agm007282579
元素数
3
位点数
5
空间群
Pm (#6)
晶系
monoclinic
体积
48.19
ų
晶胞参数 a
4.1915
Å
晶胞参数 b
2.7729
Å
晶胞参数 c
4.1722
Å
α 角
90.00
°
β 角
83.64
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2Cr2H
Mn
2.00 · 40.0%
Cr
2.00 · 40.0%
H
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.1346
eV/atom
形成能
0.0676
eV/atom
校正后总能量
-40.4877
eV
原始总能量
-40.4877
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
3.8687
总磁矩
2.3161
μB

其他信息

原型 ID

AB2C2_2197_spg12

分解产物

MnCr15 Mn2H MnCrH2

计算时间

2025-05-27 11:56:50

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: agm007282579).

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 agm007282579
data_agm007282579
_cell_length_a     4.19155
_cell_length_b     2.77288
_cell_length_c     4.17217
_cell_angle_alpha  90.00000
_cell_angle_beta   83.64406
_cell_angle_gamma  90.00000
_cell_volume       48.19354
_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 0.18740 0.50000 0.90991 1.00000
  Mn2 Mn 0.14485 0.00000 0.39269 1.00000
  Cr1 Cr 0.66567 0.50000 0.44024 1.00000
  Cr2 Cr 0.70818 0.00000 0.96069 1.00000
  H1 H 0.41556 0.00000 0.68364 1.00000
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