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NaCo2Re

Alexandria ALEX

Alex-ID: agm002864580 · 空间群: I-42d (#122)

基础信息

化学式
NaCo2Re
Alex-ID
agm002864580
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
126.58
ų
晶胞参数 a
6.7615
Å
晶胞参数 b
6.7615
Å
晶胞参数 c
5.5249
Å
α 角
52.27
°
β 角
52.27
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaCo2Re
Re
2.00 · 25.0%
Co
4.00 · 50.0%
Na
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.0940
eV/atom
形成能
1.0640
eV/atom
校正后总能量
-47.5175
eV
原始总能量
-47.5175
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0819
eV
费米能级态密度
1.5275
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

CoRe Na Co

计算时间

2017-01-14 12:40:32

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: agm002864580).

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 agm002864580
data_agm002864580
_cell_length_a     6.76155
_cell_length_b     6.76155
_cell_length_c     5.52493
_cell_angle_alpha  52.27208
_cell_angle_beta   52.27208
_cell_angle_gamma  90.00000
_cell_volume       126.57993
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.67371 0.12500 0.25000 1.00000
  Co2 Co 0.07629 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.32629 0.75000 1.00000
  Co4 Co 0.87500 0.92371 0.75000 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.25000 0.75000 0.50000 1.00000
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