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MnInCu

Alexandria ALEX

Alex-ID: agm005238403 · 空间群: Amm2 (#38)

基础信息

化学式
MnInCu
Alex-ID
agm005238403
元素数
3
位点数
12
空间群
Amm2 (#38)
晶系
orthorhombic
体积
209.77
ų
晶胞参数 a
5.5507
Å
晶胞参数 b
5.5507
Å
晶胞参数 c
7.9509
Å
α 角
90.00
°
β 角
90.00
°
γ 角
121.09
°

组成

元素组成(原子分数)
组成信息
化学式
MnInCu
Mn
4.00 · 33.3%
In
4.00 · 33.3%
Cu
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4166
eV/atom
形成能
0.4166
eV/atom
校正后总能量
-59.3971
eV
原始总能量
-59.3971
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
8.0157
总磁矩
15.4315
μB

其他信息

原型 ID

ABC_47_spg38

分解产物

Mn In Cu

计算时间

2023-05-05 07:26:37.974279

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: agm005238403).

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 agm005238403
data_agm005238403
_cell_length_a     5.55069
_cell_length_b     5.55069
_cell_length_c     7.95085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.09358
_cell_volume       209.77140
_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 0.33293 0.66707 0.17334 1.00000
  Mn2 Mn 0.64230 0.35770 0.29283 1.00000
  Mn3 Mn 0.64230 0.35770 0.70717 1.00000
  Mn4 Mn 0.33293 0.66707 0.82666 1.00000
  In1 In 0.82662 0.17338 0.00000 1.00000
  In2 In 0.16958 0.33046 0.50000 1.00000
  In3 In 0.66954 0.83042 0.50000 1.00000
  In4 In 0.17658 0.82342 0.50000 1.00000
  Cu1 Cu 0.02516 0.97484 0.23314 1.00000
  Cu2 Cu 0.02516 0.97484 0.76686 1.00000
  Cu3 Cu 0.80367 0.64739 0.00000 1.00000
  Cu4 Cu 0.35261 0.19633 0.00000 1.00000
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