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CoRe5Ni3

Alexandria ALEX

Alex-ID: agm072735344 · 空间群: P1 (#1)

基础信息

化学式
CoRe5Ni3
Alex-ID
agm072735344
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
119.01
ų
晶胞参数 a
4.6119
Å
晶胞参数 b
4.6278
Å
晶胞参数 c
6.6322
Å
α 角
103.38
°
β 角
83.47
°
γ 角
120.21
°

组成

元素组成(原子分数)
组成信息
化学式
CoRe5Ni3
Co
1.00 · 11.1%
Re
5.00 · 55.6%
Ni
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0951
eV/atom
形成能
0.0127
eV/atom
校正后总能量
-86.6014
eV
原始总能量
-86.6014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0025
eV
费米能级态密度
8.1886
总磁矩
0.8648
μB

其他信息

原型 ID

AB3C5_1240_spg1

分解产物

ReNi4 Co3Ni Re3Ni

计算时间

2024-09-24 03:38:46.863079

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: agm072735344).

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 agm072735344
data_agm072735344
_cell_length_a     4.61191
_cell_length_b     4.62783
_cell_length_c     6.63224
_cell_angle_alpha  103.37589
_cell_angle_beta   83.46803
_cell_angle_gamma  120.21205
_cell_volume       119.00668
_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
  Co1 Co 0.56364 0.35684 0.09619 1.00000
  Re1 Re 0.23475 0.25387 0.77008 1.00000
  Re2 Re 0.22668 0.70193 0.09422 1.00000
  Re3 Re 0.89606 0.80007 0.43352 1.00000
  Re4 Re 0.88573 0.02010 0.09209 1.00000
  Re5 Re 0.23662 0.47841 0.42785 1.00000
  Ni1 Ni 0.89074 0.57357 0.76589 1.00000
  Ni2 Ni 0.56372 0.93036 0.76290 1.00000
  Ni3 Ni 0.56763 0.14148 0.42986 1.00000
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