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YHo4Er5

Alexandria ALEX

Alex-ID: agm003640887 · 空间群: I4 (#79)

基础信息

化学式
YHo4Er5
Alex-ID
agm003640887
元素数
3
位点数
10
空间群
I4 (#79)
晶系
tetragonal
体积
320.21
ų
晶胞参数 a
6.2474
Å
晶胞参数 b
7.8111
Å
晶胞参数 c
7.8111
Å
α 角
80.80
°
β 角
66.43
°
γ 角
66.43
°

组成

元素组成(原子分数)
组成信息
化学式
YHo4Er5
Y
1.00 · 10.0%
Ho
4.00 · 40.0%
Er
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.3188
eV/atom
形成能
0.3139
eV/atom
校正后总能量
-44.4522
eV
原始总能量
-44.4522
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
14.2766
总磁矩
-0.0012
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

Ho7Er2 Y5Er HoEr5

计算时间

2022-04-08 08:20:24.033519

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: agm003640887).

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 agm003640887
data_agm003640887
_cell_length_a     6.24743
_cell_length_b     7.81106
_cell_length_c     7.81106
_cell_angle_alpha  80.79732
_cell_angle_beta   66.42750
_cell_angle_gamma  66.42750
_cell_volume       320.21183
_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 0.22358 0.00000 0.00000 1.00000
  Ho1 Ho 0.40196 0.39735 0.70158 1.00000
  Ho2 Ho 0.79931 0.70158 0.60265 1.00000
  Ho3 Ho 0.10354 0.29842 0.39735 1.00000
  Ho4 Ho 0.50089 0.60265 0.29842 1.00000
  Er1 Er 0.80480 0.37805 0.91123 1.00000
  Er2 Er 0.18285 0.91123 0.62195 1.00000
  Er3 Er 0.71603 0.08877 0.37805 1.00000
  Er4 Er 0.09408 0.62195 0.08877 1.00000
  Er5 Er 0.68325 1.00000 1.00000 1.00000
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