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YEr3Rh4

Alexandria ALEX

Alex-ID: agm014694428 · 空间群: R-3m (#166)

基础信息

化学式
YEr3Rh4
Alex-ID
agm014694428
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
157.93
ų
晶胞参数 a
8.3297
Å
晶胞参数 b
8.3297
Å
晶胞参数 c
8.3297
Å
α 角
33.63
°
β 角
33.63
°
γ 角
33.63
°

组成

元素组成(原子分数)
组成信息
化学式
YEr3Rh4
Y
1.00 · 12.5%
Er
3.00 · 37.5%
Rh
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0104
eV/atom
形成能
-0.9109
eV/atom
校正后总能量
-56.8445
eV
原始总能量
-56.8445
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
4.3133
总磁矩
-0.0008
μB

其他信息

原型 ID

AB3C4_447_spg12

分解产物

YEr5Rh6 YEr2Rh3

计算时间

2024-10-02 12:37:02.211218

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: agm014694428).

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 agm014694428
data_agm014694428
_cell_length_a     8.32971
_cell_length_b     8.32971
_cell_length_c     8.32971
_cell_angle_alpha  33.63096
_cell_angle_beta   33.63096
_cell_angle_gamma  33.63096
_cell_volume       157.92671
_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
  Er1 Er 0.24965 0.24965 0.24965 1.00000
  Er2 Er 0.75035 0.75035 0.75035 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.87427 0.87427 0.87427 1.00000
  Rh2 Rh 0.37579 0.37579 0.37579 1.00000
  Rh3 Rh 0.12573 0.12573 0.12573 1.00000
  Rh4 Rh 0.62421 0.62421 0.62421 1.00000
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