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U3Mn2Fe3

Alexandria ALEX

Alex-ID: agm009609202 · 空间群: P-1 (#2)

基础信息

化学式
U3Mn2Fe3
Alex-ID
agm009609202
元素数
3
位点数
8
空间群
P-1 (#2)
晶系
triclinic
体积
122.43
ų
晶胞参数 a
3.7704
Å
晶胞参数 b
4.4613
Å
晶胞参数 c
8.1365
Å
α 角
95.76
°
β 角
110.19
°
γ 角
103.49
°

组成

元素组成(原子分数)
组成信息
化学式
U3Mn2Fe3
U
3.00 · 37.5%
Mn
2.00 · 25.0%
Fe
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.1704
eV/atom
形成能
0.0398
eV/atom
校正后总能量
-77.2733
eV
原始总能量
-77.2733
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0164
eV
费米能级态密度
9.8527
总磁矩
0.0018
μB

其他信息

原型 ID

A2B3C3_54_spg2

分解产物

U2MnFe2 Mn

计算时间

2024-06-24 11:46:32.149585

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: agm009609202).

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 agm009609202
data_agm009609202
_cell_length_a     3.77044
_cell_length_b     4.46135
_cell_length_c     8.13655
_cell_angle_alpha  95.76035
_cell_angle_beta   110.19387
_cell_angle_gamma  103.49141
_cell_volume       122.43057
_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
  U1 U 0.97400 0.52835 0.29875 1.00000
  U2 U 0.02600 0.47165 0.70125 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.26547 0.21142 0.43484 1.00000
  Mn2 Mn 0.73453 0.78858 0.56516 1.00000
  Fe1 Fe 0.54713 0.92560 0.24229 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.45287 0.07440 0.75771 1.00000
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