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Mn3Cr4Ir

Alexandria ALEX

Alex-ID: agm045694119 · 空间群: P4/mmm (#123)

基础信息

化学式
Mn3Cr4Ir
Alex-ID
agm045694119
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
93.87
ų
晶胞参数 a
2.7509
Å
晶胞参数 b
2.7509
Å
晶胞参数 c
12.4052
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3Cr4Ir
Mn
3.00 · 37.5%
Cr
4.00 · 50.0%
Ir
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1455
eV/atom
形成能
0.0456
eV/atom
校正后总能量
-74.4985
eV
原始总能量
-74.4984
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
9.3836
总磁矩
0.0093
μB

其他信息

原型 ID

AB3C4_38_spg123

分解产物

MnCr15 MnCrIr2 Mn3Ir

计算时间

2024-10-15 09:57:09.338401

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: agm045694119).

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 agm045694119
data_agm045694119
_cell_length_a     2.75088
_cell_length_b     2.75088
_cell_length_c     12.40519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       93.87448
_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 0.50000 0.50000 0.27416 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.72584 1.00000
  Cr1 Cr 0.00000 0.00000 0.85491 1.00000
  Cr2 Cr 0.00000 0.00000 0.14509 1.00000
  Cr3 Cr 0.00000 0.00000 0.38174 1.00000
  Cr4 Cr 0.00000 0.00000 0.61826 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
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