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Y2Er3Ru4

Alexandria ALEX

Alex-ID: agm040651610 · 空间群: C2/m (#12)

基础信息

化学式
Y2Er3Ru4
Alex-ID
agm040651610
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
193.00
ų
晶胞参数 a
7.5046
Å
晶胞参数 b
7.5046
Å
晶胞参数 c
5.9227
Å
α 角
75.27
°
β 角
75.27
°
γ 角
36.91
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Er3Ru4
Y
2.00 · 22.2%
Er
3.00 · 33.3%
Ru
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0692
eV/atom
形成能
-0.3108
eV/atom
校正后总能量
-66.5149
eV
原始总能量
-66.5149
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
5.6658
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1807_spg2

分解产物

Y2Ru Er4Ru3 YRu2

计算时间

2024-09-13 12:38:46.778640

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: agm040651610).

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 agm040651610
data_agm040651610
_cell_length_a     7.50463
_cell_length_b     7.50463
_cell_length_c     5.92265
_cell_angle_alpha  75.26848
_cell_angle_beta   75.26848
_cell_angle_gamma  36.91304
_cell_volume       193.00417
_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 0.60033 0.60033 0.09737 1.00000
  Y2 Y 0.39967 0.39967 0.90263 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.19956 0.19956 0.69865 1.00000
  Er3 Er 0.80044 0.80044 0.30135 1.00000
  Ru1 Ru 0.79682 0.79682 0.80111 1.00000
  Ru2 Ru 0.20318 0.20318 0.19889 1.00000
  Ru3 Ru 0.39901 0.39901 0.41722 1.00000
  Ru4 Ru 0.60099 0.60099 0.58278 1.00000
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