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Er5SnRu3

Alexandria ALEX

Alex-ID: agm003563166 · 空间群: C2/m (#12)

基础信息

化学式
Er5SnRu3
Alex-ID
agm003563166
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
481.41
ų
晶胞参数 a
7.4604
Å
晶胞参数 b
7.4604
Å
晶胞参数 c
9.7130
Å
α 角
73.12
°
β 角
73.12
°
γ 角
72.68
°

组成

元素组成(原子分数)
组成信息
化学式
Er5SnRu3
Er
10.00 · 55.6%
Sn
2.00 · 11.1%
Ru
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.2769
eV/atom
形成能
-0.2213
eV/atom
校正后总能量
-113.2718
eV
原始总能量
-113.2718
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
8.7595
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_11_spg12

分解产物

Er5Sn3 Er4Ru3 ErSnRu

计算时间

2022-03-25 05:19:44.577926

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: agm003563166).

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 agm003563166
data_agm003563166
_cell_length_a     7.46038
_cell_length_b     7.46038
_cell_length_c     9.71300
_cell_angle_alpha  73.12355
_cell_angle_beta   73.12355
_cell_angle_gamma  72.68373
_cell_volume       481.41243
_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 0.98153 0.36815 0.35136 1.00000
  Er2 Er 0.29760 0.70240 0.00000 1.00000
  Er3 Er 0.76437 0.76437 0.04959 1.00000
  Er4 Er 0.45843 0.45843 0.34876 1.00000
  Er5 Er 0.54157 0.54157 0.65124 1.00000
  Er6 Er 0.23563 0.23563 0.95041 1.00000
  Er7 Er 0.36815 0.98153 0.35136 1.00000
  Er8 Er 0.70240 0.29760 0.00000 1.00000
  Er9 Er 0.01847 0.63185 0.64864 1.00000
  Er10 Er 0.63185 0.01847 0.64864 1.00000
  Sn1 Sn 0.08112 0.08112 0.71114 1.00000
  Sn2 Sn 0.91888 0.91888 0.28886 1.00000
  Ru1 Ru 0.66316 0.66316 0.83557 1.00000
  Ru2 Ru 0.68153 0.68153 0.36008 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
  Ru4 Ru 0.00000 0.00000 0.50000 1.00000
  Ru5 Ru 0.33684 0.33684 0.16443 1.00000
  Ru6 Ru 0.31847 0.31847 0.63992 1.00000
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