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Er3Cr2Re7

Alexandria ALEX

Alex-ID: agm024304341 · 空间群: R-3m (#166)

基础信息

化学式
Er3Cr2Re7
Alex-ID
agm024304341
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
211.67
ų
晶胞参数 a
9.0752
Å
晶胞参数 b
9.0752
Å
晶胞参数 c
9.0752
Å
α 角
34.30
°
β 角
34.30
°
γ 角
34.30
°

组成

元素组成(原子分数)
组成信息
化学式
Er3Cr2Re7
Er
3.00 · 25.0%
Cr
2.00 · 16.7%
Re
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1345
eV/atom
形成能
-0.0761
eV/atom
校正后总能量
-120.9853
eV
原始总能量
-120.9853
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
10.2737
总磁矩
0.0007
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Cr7Re6 Cr ErRe2

计算时间

2025-05-15 23:36:32

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: agm024304341).

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 agm024304341
data_agm024304341
_cell_length_a     9.07516
_cell_length_b     9.07516
_cell_length_c     9.07516
_cell_angle_alpha  34.29924
_cell_angle_beta   34.29924
_cell_angle_gamma  34.29924
_cell_volume       211.66677
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14431 0.14431 0.14431 1.00000
  Er3 Er 0.85569 0.85569 0.85569 1.00000
  Cr1 Cr 0.33576 0.33576 0.33576 1.00000
  Cr2 Cr 0.66424 0.66424 0.66424 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.07524 0.58444 0.58444 1.00000
  Re3 Re 0.58444 0.58444 0.07524 1.00000
  Re4 Re 0.58444 0.07524 0.58444 1.00000
  Re5 Re 0.92476 0.41556 0.41556 1.00000
  Re6 Re 0.41556 0.92476 0.41556 1.00000
  Re7 Re 0.41556 0.41556 0.92476 1.00000
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