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Y4UMn2

Alexandria ALEX

Alex-ID: agm023005200 · 空间群: C2/m (#12)

基础信息

化学式
Y4UMn2
Alex-ID
agm023005200
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
174.68
ų
晶胞参数 a
3.9523
Å
晶胞参数 b
5.4525
Å
晶胞参数 c
8.4678
Å
α 角
99.99
°
β 角
103.39
°
γ 角
89.96
°

组成

元素组成(原子分数)
组成信息
化学式
Y4UMn2
Y
4.00 · 57.1%
U
1.00 · 14.3%
Mn
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0451
eV/atom
形成能
-0.0123
eV/atom
校正后总能量
-55.5659
eV
原始总能量
-55.5659
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0451
eV
费米能级态密度
8.3997
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1848_spg2

分解产物

Y Y2UMn2

计算时间

2025-04-18 15:53:17

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: agm023005200).

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 agm023005200
data_agm023005200
_cell_length_a     3.95233
_cell_length_b     5.45246
_cell_length_c     8.46776
_cell_angle_alpha  99.98680
_cell_angle_beta   103.39248
_cell_angle_gamma  89.95518
_cell_volume       174.67946
_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
  Y1 Y 0.67105 0.10143 0.34493 1.00000
  Y2 Y 0.32895 0.89857 0.65507 1.00000
  Y3 Y 0.11232 0.56386 0.22772 1.00000
  Y4 Y 0.88768 0.43614 0.77228 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.49928 0.76330 0.99849 1.00000
  Mn2 Mn 0.50072 0.23670 0.00151 1.00000
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