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CeU2Mn3

Alexandria ALEX

Alex-ID: agm005704993 · 空间群: Cmcm (#63)

基础信息

化学式
CeU2Mn3
Alex-ID
agm005704993
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
218.51
ų
晶胞参数 a
6.3890
Å
晶胞参数 b
5.8996
Å
晶胞参数 c
5.8996
Å
α 角
100.70
°
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
CeU2Mn3
Ce
2.00 · 16.7%
U
4.00 · 33.3%
Mn
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1548
eV/atom
形成能
0.0892
eV/atom
校正后总能量
-110.9676
eV
原始总能量
-110.9676
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
20.2450
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1290_spg63

分解产物

UMn Ce2UMn3

计算时间

2023-08-22 19:56:07.999789

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: agm005704993).

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 agm005704993
data_agm005704993
_cell_length_a     6.38899
_cell_length_b     5.89964
_cell_length_c     5.89964
_cell_angle_alpha  100.69572
_cell_angle_beta   89.99988
_cell_angle_gamma  90.00011
_cell_volume       218.50989
_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
  Ce1 Ce 0.25000 0.30961 0.30961 1.00000
  Ce2 Ce 0.75000 0.69039 0.69039 1.00000
  U1 U 0.50000 0.79524 0.20476 1.00000
  U2 U 0.00000 0.79524 0.20476 1.00000
  U3 U 1.00000 0.20476 0.79524 1.00000
  U4 U 0.50000 0.20476 0.79524 1.00000
  Mn1 Mn 0.75000 0.52199 0.19806 1.00000
  Mn2 Mn 0.75000 0.19806 0.52199 1.00000
  Mn3 Mn 0.25000 0.47801 0.80194 1.00000
  Mn4 Mn 0.75000 0.09367 0.09367 1.00000
  Mn5 Mn 0.25000 0.90633 0.90633 1.00000
  Mn6 Mn 0.25000 0.80194 0.47801 1.00000
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