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CeFeRe

Alexandria ALEX

Alex-ID: agm005698028 · 空间群: Imma (#74)

基础信息

化学式
CeFeRe
Alex-ID
agm005698028
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
105.69
ų
晶胞参数 a
5.3429
Å
晶胞参数 b
5.3453
Å
晶胞参数 c
5.3453
Å
α 角
57.40
°
β 角
60.01
°
γ 角
60.01
°

组成

元素组成(原子分数)
组成信息
化学式
CeFeRe
Ce
2.00 · 33.3%
Fe
2.00 · 33.3%
Re
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0686
eV/atom
形成能
-0.0316
eV/atom
校正后总能量
-53.8787
eV
原始总能量
-53.8786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
9.6119
总磁矩
3.1799
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

CeFe Fe7Re6 CeRe2

计算时间

2023-06-17 07:53:24.279143

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: agm005698028).

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 agm005698028
data_agm005698028
_cell_length_a     5.34292
_cell_length_b     5.34526
_cell_length_c     5.34526
_cell_angle_alpha  57.40130
_cell_angle_beta   60.01446
_cell_angle_gamma  60.01446
_cell_volume       105.68940
_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
  Ce1 Ce 0.87739 0.37261 0.37261 1.00000
  Ce2 Ce 0.12261 0.62739 0.62739 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
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