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YHo6Er

Alexandria ALEX

Alex-ID: agm023655700 · 空间群: P1 (#1)

基础信息

化学式
YHo6Er
Alex-ID
agm023655700
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
504.78
ų
晶胞参数 a
6.6571
Å
晶胞参数 b
7.2240
Å
晶胞参数 c
11.0589
Å
α 角
80.58
°
β 角
85.84
°
γ 角
74.26
°

组成

元素组成(原子分数)
组成信息
化学式
YHo6Er
Y
2.00 · 12.5%
Ho
12.00 · 75.0%
Er
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
0.0030
eV/atom
校正后总能量
-76.9456
eV
原始总能量
-76.9456
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
27.5912
总磁矩
0.0003
μB

其他信息

原型 ID

ABC6_1533_spg1

分解产物

YHo8 Ho7Er2 Y5Ho

计算时间

2024-12-04 17:57:22

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: agm023655700).

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 agm023655700
data_agm023655700
_cell_length_a     6.65708
_cell_length_b     7.22396
_cell_length_c     11.05890
_cell_angle_alpha  80.58471
_cell_angle_beta   85.84457
_cell_angle_gamma  74.26430
_cell_volume       504.77892
_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 0.97850 0.56255 0.02120 1.00000
  Y2 Y 0.97819 0.06280 0.02107 1.00000
  Ho1 Ho 0.77086 0.18762 0.72853 1.00000
  Ho2 Ho 0.77118 0.68741 0.72864 1.00000
  Ho3 Ho 0.27221 0.18684 0.23007 1.00000
  Ho4 Ho 0.27253 0.68666 0.23015 1.00000
  Ho5 Ho 0.72905 0.31242 0.27188 1.00000
  Ho6 Ho 0.22971 0.31295 0.76967 1.00000
  Ho7 Ho 0.72938 0.81216 0.27195 1.00000
  Ho8 Ho 0.23003 0.81264 0.76972 1.00000
  Ho9 Ho 0.02096 0.93744 0.47891 1.00000
  Ho10 Ho 0.51874 0.93794 0.97892 1.00000
  Ho11 Ho 0.47918 0.06275 0.52079 1.00000
  Ho12 Ho 0.47952 0.56244 0.52091 1.00000
  Er1 Er 0.51890 0.43796 0.97872 1.00000
  Er2 Er 0.02106 0.43742 0.47887 1.00000
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