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ErInRu

Alexandria ALEX

Alex-ID: agm002236282 · 空间群: C2/m (#12)

基础信息

化学式
ErInRu
Alex-ID
agm002236282
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
135.55
ų
晶胞参数 a
4.3249
Å
晶胞参数 b
5.1320
Å
晶胞参数 c
6.6110
Å
α 角
101.50
°
β 角
109.09
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ErInRu
Ru
2.00 · 33.3%
In
2.00 · 33.3%
Er
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1123
eV/atom
形成能
-0.2943
eV/atom
校正后总能量
-34.9822
eV
原始总能量
-34.9822
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0535
eV
费米能级态密度
4.8256
总磁矩
0.0004
μB

其他信息

原型 ID

ABC_25_spg12

分解产物

Er3(In2Ru)2 ErRu2

计算时间

2023-03-29 17:54:03.830693

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: agm002236282).

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 agm002236282
data_agm002236282
_cell_length_a     4.32494
_cell_length_b     5.13200
_cell_length_c     6.61103
_cell_angle_alpha  101.50049
_cell_angle_beta   109.08912
_cell_angle_gamma  90.00067
_cell_volume       135.54556
_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
  Ru1 Ru 0.22098 0.37472 0.43523 1.00000
  Ru2 Ru 0.78673 0.62083 0.56800 1.00000
  In1 In 0.57778 0.28346 0.14880 1.00000
  In2 In 0.42991 0.71200 0.85444 1.00000
  Er1 Er 0.87075 0.17513 0.73557 1.00000
  Er2 Er 0.13701 0.82041 0.26767 1.00000
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