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Mn3AlCr2

Alexandria ALEX

Alex-ID: agm017001504 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mn3AlCr2
Alex-ID
agm017001504
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
137.38
ų
晶胞参数 a
6.3329
Å
晶胞参数 b
6.3329
Å
晶胞参数 c
5.7044
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.10
°

组成

元素组成（原子分数）
组成信息
化学式
Mn3AlCr2
Mn
6.00 · 50.0%
Al
2.00 · 16.7%
Cr
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0355
eV/atom
形成能
-0.1138
eV/atom
校正后总能量
-102.3678
eV
原始总能量
-102.3678
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
7.7273
总磁矩
-0.3873
μB

其他信息

原型 ID

AB2C3_2157_spg65

分解产物

Mn2AlCr2 Mn24Al5 MnCr15

计算时间

2025-04-13 12:39:33

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: agm017001504).

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 agm017001504
data_agm017001504
_cell_length_a     6.33288
_cell_length_b     6.33288
_cell_length_c     5.70439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09526
_cell_volume       137.37699
_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 0.33678 0.66322 0.23863 1.00000
  Mn2 Mn 0.00000 0.00000 0.75722 1.00000
  Mn3 Mn 0.66322 0.33678 0.76137 1.00000
  Mn4 Mn 0.33678 0.66322 0.76137 1.00000
  Mn5 Mn 0.66322 0.33678 0.23863 1.00000
  Mn6 Mn 0.00000 0.00000 0.24278 1.00000
  Al1 Al 0.83255 0.16745 0.50000 1.00000
  Al2 Al 0.16745 0.83255 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.83414 0.16586 0.00000 1.00000
  Cr4 Cr 0.16586 0.83414 0.00000 1.00000
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