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MnCr2

Alexandria ALEX

Alex-ID: agm017116385 · 空间群: Amm2 (#38)

基础信息

化学式
MnCr2
Alex-ID
agm017116385
元素数
2
位点数
12
空间群
Amm2 (#38)
晶系
orthorhombic
体积
141.88
ų
晶胞参数 a
4.6327
Å
晶胞参数 b
4.6327
Å
晶胞参数 c
7.6093
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.68
°

组成

元素组成(原子分数)
组成信息
化学式
MnCr2
Mn
4.00 · 33.3%
Cr
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1825
eV/atom
形成能
0.1708
eV/atom
校正后总能量
-111.6160
eV
原始总能量
-111.6160
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
14.5568
总磁矩
5.3113
μB

其他信息

原型 ID

AB2_8449_spg38

分解产物

MnCr15 Mn

计算时间

2024-08-13 19:16:41.726153

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: agm017116385).

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 agm017116385
data_agm017116385
_cell_length_a     4.63268
_cell_length_b     4.63268
_cell_length_c     7.60926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.68069
_cell_volume       141.88170
_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 0.99876 0.00124 0.24561 1.00000
  Mn2 Mn 0.99876 0.00124 0.75439 1.00000
  Mn3 Mn 0.17320 0.34463 0.00000 1.00000
  Mn4 Mn 0.65537 0.82680 0.00000 1.00000
  Cr1 Cr 0.66606 0.33394 0.18652 1.00000
  Cr2 Cr 0.33338 0.66662 0.31047 1.00000
  Cr3 Cr 0.33338 0.66662 0.68953 1.00000
  Cr4 Cr 0.66606 0.33394 0.81348 1.00000
  Cr5 Cr 0.17356 0.82644 0.00000 1.00000
  Cr6 Cr 0.82922 0.65748 0.50000 1.00000
  Cr7 Cr 0.34252 0.17078 0.50000 1.00000
  Cr8 Cr 0.82977 0.17023 0.50000 1.00000
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