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Er6In2C

Alexandria ALEX

Alex-ID: agm005779656 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Er6In2C
Alex-ID
agm005779656
元素数
3
位点数
9
空间群
Fm-3m (#225)
晶系
cubic
体积
227.75
ų
晶胞参数 a
6.8546
Å
晶胞参数 b
6.8546
Å
晶胞参数 c
6.8549
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
Er6In2C
Er
6.00 · 66.7%
In
2.00 · 22.2%
C
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0079
eV/atom
形成能
-0.4118
eV/atom
校正后总能量
-45.8465
eV
原始总能量
-45.8465
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
6.5368
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C6_1731_spg139

分解产物

Er2In Er9In3C2 Er

计算时间

2023-07-12 08:25:13.824091

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: agm005779656).

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 agm005779656
data_agm005779656
_cell_length_a     6.85457
_cell_length_b     6.85457
_cell_length_c     6.85495
_cell_angle_alpha  60.00007
_cell_angle_beta   60.00006
_cell_angle_gamma  60.00391
_cell_volume       227.75220
_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 0.25461 0.25461 0.74495 1.00000
  Er2 Er 0.25483 0.74554 0.25445 1.00000
  Er3 Er 0.74517 0.25446 0.74555 1.00000
  Er4 Er 0.74554 0.25483 0.25445 1.00000
  Er5 Er 0.25446 0.74517 0.74555 1.00000
  Er6 Er 0.74539 0.74539 0.25505 1.00000
  In1 In 0.24999 0.24999 0.24988 1.00000
  In2 In 0.75001 0.75001 0.75012 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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