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Er3Ru2

Alexandria ALEX

Alex-ID: agm005290976 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Er3Ru2
Alex-ID
agm005290976
元素数
2
位点数
20
空间群
Ia-3d (#230)
晶系
cubic
体积
428.18
ų
晶胞参数 a
8.2240
Å
晶胞参数 b
8.2240
Å
晶胞参数 c
8.2240
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Er3Ru2
Er
12.00 · 60.0%
Ru
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.7577
eV/atom
形成能
0.3453
eV/atom
校正后总能量
-122.0551
eV
原始总能量
-122.0551
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
24.0612
总磁矩
0.0002
μB

其他信息

原型 ID

A2B3_3340_spg230

分解产物

Er5Ru2 Er4Ru3

计算时间

2023-05-08 14:04:51.024657

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: agm005290976).

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 agm005290976
data_agm005290976
_cell_length_a     8.22399
_cell_length_b     8.22399
_cell_length_c     8.22399
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       428.17873
_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
  Er1 Er 0.25000 0.12500 0.87500 1.00000
  Er2 Er 0.75000 0.37500 0.62500 1.00000
  Er3 Er 0.12500 0.87500 0.25000 1.00000
  Er4 Er 0.37500 0.62500 0.75000 1.00000
  Er5 Er 0.87500 0.25000 0.12500 1.00000
  Er6 Er 0.62500 0.75000 0.37500 1.00000
  Er7 Er 0.25000 0.62500 0.37500 1.00000
  Er8 Er 0.75000 0.87500 0.12500 1.00000
  Er9 Er 0.62500 0.37500 0.25000 1.00000
  Er10 Er 0.87500 0.12500 0.75000 1.00000
  Er11 Er 0.37500 0.25000 0.62500 1.00000
  Er12 Er 0.12500 0.75000 0.87500 1.00000
  Ru1 Ru 0.50000 0.00000 0.75003 1.00000
  Ru2 Ru 0.00000 0.75003 0.50000 1.00000
  Ru3 Ru 0.75003 0.50000 0.00000 1.00000
  Ru4 Ru 0.74997 0.74997 0.74997 1.00000
  Ru5 Ru 0.00000 0.25003 0.50000 1.00000
  Ru6 Ru 0.50000 0.00000 0.25003 1.00000
  Ru7 Ru 0.25003 0.50000 0.00000 1.00000
  Ru8 Ru 0.24997 0.24997 0.24997 1.00000
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