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Co6O5F7

Alexandria ALEX

Alex-ID: agm005233091 · 空间群: P1 (#1)

基础信息

化学式
Co6O5F7
Alex-ID
agm005233091
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
194.15
ų
晶胞参数 a
4.5663
Å
晶胞参数 b
5.5290
Å
晶胞参数 c
7.7062
Å
α 角
86.96
°
β 角
88.59
°
γ 角
88.35
°

组成

元素组成(原子分数)
组成信息
化学式
Co6O5F7
Co
6.00 · 33.3%
O
5.00 · 27.8%
F
7.00 · 38.9%

能量与稳定性

凸包上方能量
0.1477
eV/atom
形成能
-1.7478
eV/atom
校正后总能量
-108.9372
eV
原始总能量
-94.1817
eV

电子结构

间接带隙
0.1969
eV
直接带隙
0.3968
eV
费米能级态密度
0.5724
总磁矩
17.0390
μB

其他信息

原型 ID

A5B6C7_1_spg1

分解产物

Co(OF)2 Co3O4 CoF2

计算时间

2023-05-07 18:39:14.194213

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: agm005233091).

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 agm005233091
data_agm005233091
_cell_length_a     4.56633
_cell_length_b     5.52898
_cell_length_c     7.70621
_cell_angle_alpha  86.95662
_cell_angle_beta   88.58690
_cell_angle_gamma  88.35100
_cell_volume       194.15293
_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 0.51357 0.50567 0.01048 1.00000
  Co2 Co 0.48818 0.16132 0.33542 1.00000
  Co3 Co 0.55409 0.83289 0.65799 1.00000
  Co4 Co 0.97145 0.34200 0.68242 1.00000
  Co5 Co 0.98818 0.65823 0.31962 1.00000
  Co6 Co 0.97493 0.97638 0.98658 1.00000
  O1 O 0.80560 0.05854 0.77466 1.00000
  O2 O 0.80826 0.69696 0.09805 1.00000
  O3 O 0.70395 0.53822 0.78348 1.00000
  O4 O 0.69562 0.87878 0.41527 1.00000
  O5 O 0.30803 0.45577 0.23522 1.00000
  F1 F 0.78282 0.36894 0.44243 1.00000
  F2 F 0.72267 0.19819 0.11193 1.00000
  F3 F 0.27669 0.13726 0.56838 1.00000
  F4 F 0.30566 0.80471 0.88970 1.00000
  F5 F 0.20477 0.95830 0.21589 1.00000
  F6 F 0.22342 0.29985 0.91035 1.00000
  F7 F 0.17211 0.62799 0.56213 1.00000
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