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Y5Ho4

Alexandria ALEX

Alex-ID: agm009864263 · 空间群: P-1 (#2)

基础信息

化学式
Y5Ho4
Alex-ID
agm009864263
元素数
2
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
285.01
ų
晶胞参数 a
6.1472
Å
晶胞参数 b
6.1510
Å
晶胞参数 c
7.9425
Å
α 角
82.59
°
β 角
75.10
°
γ 角
80.45
°

组成

元素组成(原子分数)
组成信息
化学式
Y5Ho4
Y
5.00 · 55.6%
Ho
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0291
eV/atom
形成能
0.0251
eV/atom
校正后总能量
-50.4034
eV
原始总能量
-50.4034
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
13.8372
总磁矩
0.0000
μB

其他信息

原型 ID

A4B5_3_spg12

分解产物

YHo8 Y5Ho

计算时间

2024-05-10 20:49:26.435322

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: agm009864263).

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 agm009864263
data_agm009864263
_cell_length_a     6.14718
_cell_length_b     6.15097
_cell_length_c     7.94247
_cell_angle_alpha  82.58878
_cell_angle_beta   75.09537
_cell_angle_gamma  80.44932
_cell_volume       285.01069
_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 0.11233 0.22338 0.55396 1.00000
  Y2 Y 0.88767 0.77662 0.44604 1.00000
  Y3 Y 0.55569 0.11227 0.77691 1.00000
  Y4 Y 0.44431 0.88773 0.22309 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.22244 0.44472 0.11001 1.00000
  Ho2 Ho 0.77756 0.55528 0.88999 1.00000
  Ho3 Ho 0.66690 0.33483 0.33143 1.00000
  Ho4 Ho 0.33310 0.66517 0.66857 1.00000
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