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Y2Ho5U2

Alexandria ALEX

Alex-ID: agm010010387 · 空间群: C2/m (#12)

基础信息

化学式
Y2Ho5U2
Alex-ID
agm010010387
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
267.07
ų
晶胞参数 a
8.6151
Å
晶胞参数 b
8.6151
Å
晶胞参数 c
9.6696
Å
α 角
80.86
°
β 角
80.86
°
γ 角
22.15
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Ho5U2
Y
2.00 · 22.2%
Ho
5.00 · 55.6%
U
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.3208
eV/atom
形成能
0.3188
eV/atom
校正后总能量
-55.5255
eV
原始总能量
-55.5255
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
20.4582
总磁矩
7.3434
μB

其他信息

原型 ID

A2B2C5_281_spg12

分解产物

Y5Ho YHo8 U

计算时间

2024-06-02 02:42:21.956841

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: agm010010387).

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 agm010010387
data_agm010010387
_cell_length_a     8.61510
_cell_length_b     8.61510
_cell_length_c     9.66955
_cell_angle_alpha  80.86245
_cell_angle_beta   80.86245
_cell_angle_gamma  22.15472
_cell_volume       267.07388
_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 0.51312 0.51312 0.67265 1.00000
  Y2 Y 0.48688 0.48688 0.32735 1.00000
  Ho1 Ho 0.33376 0.33376 0.91292 1.00000
  Ho2 Ho 0.66624 0.66624 0.08708 1.00000
  Ho3 Ho 0.17066 0.17066 0.42294 1.00000
  Ho4 Ho 0.82934 0.82934 0.57706 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
  U1 U 0.17070 0.17070 0.77187 1.00000
  U2 U 0.82930 0.82930 0.22813 1.00000
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