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MnCr5

Alexandria ALEX

Alex-ID: agm069361069 · 空间群: C2/c (#15)

基础信息

化学式
MnCr5
Alex-ID
agm069361069
元素数
2
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
145.22
ų
晶胞参数 a
6.5393
Å
晶胞参数 b
6.5393
Å
晶胞参数 c
4.6407
Å
α 角
77.78
°
β 角
77.78
°
γ 角
124.69
°

组成

元素组成(原子分数)
组成信息
化学式
MnCr5
Mn
2.00 · 16.7%
Cr
10.00 · 83.3%

能量与稳定性

凸包上方能量
0.2984
eV/atom
形成能
0.2838
eV/atom
校正后总能量
-111.1669
eV
原始总能量
-111.1669
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
13.9034
总磁矩
4.2613
μB

其他信息

原型 ID

AB5_1721_spg15

分解产物

MnCr15 Mn

计算时间

2024-08-13 20:25:21.901345

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: agm069361069).

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 agm069361069
data_agm069361069
_cell_length_a     6.53931
_cell_length_b     6.53931
_cell_length_c     4.64068
_cell_angle_alpha  77.78260
_cell_angle_beta   77.78260
_cell_angle_gamma  124.69230
_cell_volume       145.21947
_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 0.93178 0.06822 0.75000 1.00000
  Mn2 Mn 0.06822 0.93178 0.25000 1.00000
  Cr1 Cr 0.92822 0.65624 0.88094 1.00000
  Cr2 Cr 0.60068 0.19614 0.03986 1.00000
  Cr3 Cr 0.34376 0.07178 0.61906 1.00000
  Cr4 Cr 0.80386 0.39932 0.46014 1.00000
  Cr5 Cr 0.19614 0.60068 0.53986 1.00000
  Cr6 Cr 0.65624 0.92822 0.38094 1.00000
  Cr7 Cr 0.39932 0.80386 0.96014 1.00000
  Cr8 Cr 0.07178 0.34376 0.11906 1.00000
  Cr9 Cr 0.49606 0.50394 0.25000 1.00000
  Cr10 Cr 0.50394 0.49606 0.75000 1.00000
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