导航

HEAS Data Platform · 材料科学计算数据库

Er3InCo

Alexandria ALEX

Alex-ID: agm005803035 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Er3InCo
Alex-ID
agm005803035
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
253.79
ų
晶胞参数 a
5.2897
Å
晶胞参数 b
6.3964
Å
晶胞参数 c
8.9704
Å
α 角
68.76
°
β 角
72.85
°
γ 角
65.58
°

组成

元素组成（原子分数）
组成信息
化学式
Er3InCo
Er
6.00 · 60.0%
In
2.00 · 20.0%
Co
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0860
eV/atom
形成能
-0.2491
eV/atom
校正后总能量
-49.6555
eV
原始总能量
-49.6554
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0191
eV
费米能级态密度
7.5941
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5018_spg12

分解产物

Er4InCo Er11In9Co4 Er2InCo2

计算时间

2023-07-03 10:52:54.856725

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: agm005803035).

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 agm005803035
data_agm005803035
_cell_length_a     5.28972
_cell_length_b     6.39645
_cell_length_c     8.97042
_cell_angle_alpha  68.75515
_cell_angle_beta   72.85192
_cell_angle_gamma  65.57583
_cell_volume       253.78623
_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 0.89182 0.99827 0.21810 1.00000
  Er2 Er 0.10818 0.00173 0.78190 1.00000
  Er3 Er 0.61824 0.67676 0.08677 1.00000
  Er4 Er 0.38176 0.32324 0.91323 1.00000
  Er5 Er 0.84500 0.64652 0.66348 1.00000
  Er6 Er 0.15500 0.35348 0.33652 1.00000
  In1 In 0.39183 0.76870 0.44765 1.00000
  In2 In 0.60817 0.23130 0.55235 1.00000
  Co1 Co 0.13694 0.66888 0.05723 1.00000
  Co2 Co 0.86306 0.33112 0.94277 1.00000
获取直接链接