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Er4InRu

Alexandria ALEX

Alex-ID: agm005803095 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式
Er4InRu
Alex-ID
agm005803095
元素数
3
位点数
24
空间群
F-43m (#216)
晶系
cubic
体积
616.12
ų
晶胞参数 a
9.5512
Å
晶胞参数 b
9.5512
Å
晶胞参数 c
9.5512
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er4InRu
Er
16.00 · 66.7%
In
4.00 · 16.7%
Ru
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4114
eV/atom
校正后总能量
-131.0617
eV
原始总能量
-131.0617
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
21.0968
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

Er4InRu

计算时间

2023-07-31 04:55:53.325013

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: agm005803095).

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 agm005803095
data_agm005803095
_cell_length_a     9.55123
_cell_length_b     9.55123
_cell_length_c     9.55123
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00002
_cell_volume       616.11653
_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 0.40230 0.40230 0.40230 1.00000
  Er2 Er 0.79310 0.40230 0.40230 1.00000
  Er3 Er 0.40230 0.79310 0.40230 1.00000
  Er4 Er 0.40230 0.40230 0.79310 1.00000
  Er5 Er 0.55862 0.55862 0.94138 1.00000
  Er6 Er 0.94138 0.94138 0.55862 1.00000
  Er7 Er 0.55862 0.94138 0.55862 1.00000
  Er8 Er 0.94138 0.55862 0.94138 1.00000
  Er9 Er 0.94138 0.55862 0.55862 1.00000
  Er10 Er 0.55862 0.94138 0.94138 1.00000
  Er11 Er 0.19102 0.19102 0.80898 1.00000
  Er12 Er 0.80898 0.80898 0.19102 1.00000
  Er13 Er 0.19102 0.80898 0.19102 1.00000
  Er14 Er 0.80898 0.19102 0.80898 1.00000
  Er15 Er 0.80898 0.19102 0.19102 1.00000
  Er16 Er 0.19102 0.80898 0.80898 1.00000
  In1 In 0.16738 0.16738 0.16738 1.00000
  In2 In 0.49785 0.16738 0.16738 1.00000
  In3 In 0.16738 0.49785 0.16738 1.00000
  In4 In 0.16738 0.16738 0.49785 1.00000
  Ru1 Ru 0.61065 0.61065 0.61065 1.00000
  Ru2 Ru 0.16804 0.61065 0.61065 1.00000
  Ru3 Ru 0.61065 0.16804 0.61065 1.00000
  Ru4 Ru 0.61065 0.61065 0.16804 1.00000
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