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YHo(InAu2)2

Alexandria ALEX

Alex-ID: agm034118451 · 空间群: R-3m (#166)

基础信息

化学式
YHo(InAu2)2
Alex-ID
agm034118451
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
170.58
ų
晶胞参数 a
8.5515
Å
晶胞参数 b
8.5515
Å
晶胞参数 c
8.5515
Å
α 角
33.60
°
β 角
33.60
°
γ 角
33.60
°

组成

元素组成(原子分数)
组成信息
化学式
YHo(InAu2)2
Y
1.00 · 12.5%
Ho
1.00 · 12.5%
In
2.00 · 25.0%
Au
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0063
eV/atom
形成能
-0.6919
eV/atom
校正后总能量
-35.2254
eV
原始总能量
-35.2254
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
4.8587
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_43_spg5

分解产物

HoInAu2 YInAu2

计算时间

2024-11-01 11:15:58.534376

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: agm034118451).

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 agm034118451
data_agm034118451
_cell_length_a     8.55150
_cell_length_b     8.55150
_cell_length_c     8.55150
_cell_angle_alpha  33.59814
_cell_angle_beta   33.59814
_cell_angle_gamma  33.59814
_cell_volume       170.57731
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  In1 In 0.74945 0.74945 0.74945 1.00000
  In2 In 0.25055 0.25055 0.25055 1.00000
  Au1 Au 0.37646 0.37646 0.37646 1.00000
  Au2 Au 0.87384 0.87384 0.87384 1.00000
  Au3 Au 0.12616 0.12616 0.12616 1.00000
  Au4 Au 0.62354 0.62354 0.62354 1.00000
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