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Y3Ho5Re

Alexandria ALEX

Alex-ID: agm072348622 · 空间群: P1 (#1)

基础信息

化学式
Y3Ho5Re
Alex-ID
agm072348622
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
263.19
ų
晶胞参数 a
6.4311
Å
晶胞参数 b
6.4620
Å
晶胞参数 c
6.4510
Å
α 角
95.99
°
β 角
83.69
°
γ 角
84.03
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Ho5Re
Y
3.00 · 33.3%
Ho
5.00 · 55.6%
Re
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0848
eV/atom
形成能
0.0410
eV/atom
校正后总能量
-54.3605
eV
原始总能量
-54.3605
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
11.8774
总磁矩
-0.0014
μB

其他信息

原型 ID

AB3C5_1177_spg6

分解产物

YHo8 Y5Ho HoRe2

计算时间

2024-09-25 01:22:59.711372

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: agm072348622).

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 agm072348622
data_agm072348622
_cell_length_a     6.43108
_cell_length_b     6.46200
_cell_length_c     6.45100
_cell_angle_alpha  95.99009
_cell_angle_beta   83.69171
_cell_angle_gamma  84.02729
_cell_volume       263.19427
_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 0.53797 0.79770 0.57322 1.00000
  Y2 Y 0.40310 0.49641 0.02136 1.00000
  Y3 Y 0.35525 0.28951 0.50492 1.00000
  Ho1 Ho 0.60437 0.98084 0.06576 1.00000
  Ho2 Ho 0.90977 0.42079 0.20154 1.00000
  Ho3 Ho 0.04237 0.72963 0.75765 1.00000
  Ho4 Ho 0.84198 0.24457 0.70974 1.00000
  Ho5 Ho 0.08590 0.93005 0.27285 1.00000
  Re1 Re 0.21933 0.11055 0.89298 1.00000
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