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Co(ReO6)2

Alexandria ALEX

Alex-ID: agm005283206 · 空间群: P-1 (#2)

基础信息

化学式
Co(ReO6)2
Alex-ID
agm005283206
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
256.51
ų
晶胞参数 a
6.1502
Å
晶胞参数 b
7.8297
Å
晶胞参数 c
7.3550
Å
α 角
59.37
°
β 角
58.88
°
γ 角
66.55
°

组成

元素组成(原子分数)
组成信息
化学式
Co(ReO6)2
Co
1.00 · 6.7%
Re
2.00 · 13.3%
O
12.00 · 80.0%

能量与稳定性

凸包上方能量
0.4342
eV/atom
形成能
-1.1238
eV/atom
校正后总能量
-108.3762
eV
原始总能量
-98.0747
eV

电子结构

间接带隙
0.2185
eV
直接带隙
0.2718
eV
费米能级态密度
3.7233
总磁矩
7.1452
μB

其他信息

原型 ID

AB2C12_66_spg2

分解产物

Re2O7 Co(ReO4)2 CoO8

计算时间

2023-05-07 06:25:47.167694

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: agm005283206).

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 agm005283206
data_agm005283206
_cell_length_a     6.15024
_cell_length_b     7.82966
_cell_length_c     7.35498
_cell_angle_alpha  59.37195
_cell_angle_beta   58.88038
_cell_angle_gamma  66.54880
_cell_volume       256.50908
_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 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.91001 0.68671 0.69406 1.00000
  Re2 Re 0.08999 0.31329 0.30594 1.00000
  O1 O 0.24717 0.66236 0.55472 1.00000
  O2 O 0.75283 0.33764 0.44528 1.00000
  O3 O 0.54238 0.25706 0.82507 1.00000
  O4 O 0.45762 0.74294 0.17493 1.00000
  O5 O 0.83137 0.46573 0.93327 1.00000
  O6 O 0.16863 0.53427 0.06673 1.00000
  O7 O 0.78184 0.90953 0.76422 1.00000
  O8 O 0.21816 0.09047 0.23578 1.00000
  O9 O 0.27355 0.98150 0.93498 1.00000
  O10 O 0.72645 0.01850 0.06502 1.00000
  O11 O 0.79170 0.72080 0.50745 1.00000
  O12 O 0.20830 0.27920 0.49255 1.00000
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