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U2Mn5

Alexandria ALEX

Alex-ID: agm010102863 · 空间群: C2/m (#12)

基础信息

化学式
U2Mn5
Alex-ID
agm010102863
元素数
2
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
94.97
ų
晶胞参数 a
2.7097
Å
晶胞参数 b
4.1476
Å
晶胞参数 c
8.7746
Å
α 角
103.70
°
β 角
97.37
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
U2Mn5
U
2.00 · 28.6%
Mn
5.00 · 71.4%

能量与稳定性

凸包上方能量
0.1716
eV/atom
形成能
0.1362
eV/atom
校正后总能量
-67.4711
eV
原始总能量
-67.4711
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
9.0378
总磁矩
3.6477
μB

其他信息

原型 ID

A2B5_96_spg2

分解产物

UMn Mn

计算时间

2024-03-21 16:15:44.550763

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: agm010102863).

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 agm010102863
data_agm010102863
_cell_length_a     2.70968
_cell_length_b     4.14759
_cell_length_c     8.77464
_cell_angle_alpha  103.69829
_cell_angle_beta   97.37300
_cell_angle_gamma  89.98449
_cell_volume       94.97135
_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 0.59857 0.86084 0.72161 1.00000
  U2 U 0.40143 0.13916 0.27839 1.00000
  Mn1 Mn 0.21375 0.71297 0.42623 1.00000
  Mn2 Mn 0.78625 0.28703 0.57377 1.00000
  Mn3 Mn 0.59875 0.57452 0.14899 1.00000
  Mn4 Mn 0.40125 0.42548 0.85101 1.00000
  Mn5 Mn 0.00000 0.00000 0.00000 1.00000
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