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Ho3(UMn2)2

Alexandria ALEX

Alex-ID: agm005669131 · 空间群: C2/m (#12)

基础信息

化学式
Ho3(UMn2)2
Alex-ID
agm005669131
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
177.47
ų
晶胞参数 a
3.9995
Å
晶胞参数 b
5.7713
Å
晶胞参数 c
8.4314
Å
α 角
102.71
°
β 角
90.00
°
γ 角
110.27
°

组成

元素组成(原子分数)
组成信息
化学式
Ho3(UMn2)2
Ho
3.00 · 33.3%
U
2.00 · 22.2%
Mn
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0325
eV/atom
形成能
-0.0524
eV/atom
校正后总能量
-73.4621
eV
原始总能量
-73.4621
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
9.9392
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_623_spg12

分解产物

Ho2UMn2 UMn Mn

计算时间

2023-06-27 11:08:40.632561

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: agm005669131).

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 agm005669131
data_agm005669131
_cell_length_a     3.99953
_cell_length_b     5.77132
_cell_length_c     8.43145
_cell_angle_alpha  102.70987
_cell_angle_beta   90.00000
_cell_angle_gamma  110.27342
_cell_volume       177.47002
_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
  Ho1 Ho 0.37513 0.75026 0.62136 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Ho3 Ho 0.62487 0.24974 0.37864 1.00000
  U1 U 0.32455 0.64911 0.22499 1.00000
  U2 U 0.67545 0.35089 0.77501 1.00000
  Mn1 Mn 0.73800 0.47600 0.09300 1.00000
  Mn2 Mn 0.09021 0.18042 0.64220 1.00000
  Mn3 Mn 0.90979 0.81958 0.35780 1.00000
  Mn4 Mn 0.26200 0.52400 0.90700 1.00000
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