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YHo(ErBi2)2

Alexandria ALEX

Alex-ID: agm032138653 · 空间群: Imma (#74)

基础信息

化学式
YHo(ErBi2)2
Alex-ID
agm032138653
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
502.10
ų
晶胞参数 a
8.9214
Å
晶胞参数 b
8.9214
Å
晶胞参数 c
8.9214
Å
α 角
120.02
°
β 角
119.98
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
YHo(ErBi2)2
Y
2.00 · 12.5%
Ho
2.00 · 12.5%
Er
4.00 · 25.0%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0062
eV/atom
形成能
-0.8389
eV/atom
校正后总能量
-84.8049
eV
原始总能量
-84.8049
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
3.1471
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

HoEr3Bi4 Y3HoBi4

计算时间

2025-01-17 07:57:10

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: agm032138653).

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 agm032138653
data_agm032138653
_cell_length_a     8.92144
_cell_length_b     8.92144
_cell_length_c     8.92144
_cell_angle_alpha  120.01696
_cell_angle_beta   119.98237
_cell_angle_gamma  90.00058
_cell_volume       502.10154
_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 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.74781 0.24967 0.49814 1.00000
  Bi2 Bi 0.25153 0.24967 0.00186 1.00000
  Bi3 Bi 0.74847 0.75033 0.99814 1.00000
  Bi4 Bi 0.25219 0.75033 0.50186 1.00000
  Bi5 Bi 0.25096 0.25029 0.49933 1.00000
  Bi6 Bi 0.25096 0.75162 0.00067 1.00000
  Bi7 Bi 0.74904 0.24838 0.99933 1.00000
  Bi8 Bi 0.74904 0.74971 0.50067 1.00000
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