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Co3(OF2)2

Alexandria ALEX

Alex-ID: agm003222002 · 空间群: C2/m (#12)

基础信息

化学式
Co3(OF2)2
Alex-ID
agm003222002
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
194.95
ų
晶胞参数 a
4.6876
Å
晶胞参数 b
4.6876
Å
晶胞参数 c
8.9352
Å
α 角
89.37
°
β 角
89.37
°
γ 角
96.74
°

组成

元素组成(原子分数)
组成信息
化学式
Co3(OF2)2
Co
6.00 · 33.3%
O
4.00 · 22.2%
F
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.2269
eV/atom
形成能
-1.7663
eV/atom
校正后总能量
-105.7337
eV
原始总能量
-91.6806
eV

电子结构

间接带隙
0.3720
eV
直接带隙
0.4367
eV
费米能级态密度
0.2058
总磁矩
8.0072
μB

其他信息

原型 ID

A2B3C4_24_spg12

分解产物

Co(OF)2 Co3O4 CoF2

计算时间

2021-12-07 09:52:44.268317

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: agm003222002).

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 agm003222002
data_agm003222002
_cell_length_a     4.68758
_cell_length_b     4.68758
_cell_length_c     8.93521
_cell_angle_alpha  89.36662
_cell_angle_beta   89.36662
_cell_angle_gamma  96.74448
_cell_volume       194.95088
_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 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.02728 0.02728 0.33484 1.00000
  Co3 Co 0.97272 0.97272 0.66516 1.00000
  Co4 Co 0.49720 0.49720 0.16195 1.00000
  Co5 Co 0.50280 0.50280 0.83805 1.00000
  Co6 Co 0.50000 0.50000 0.50000 1.00000
  O1 O 0.68828 0.68828 0.00448 1.00000
  O2 O 0.68210 0.68210 0.66891 1.00000
  O3 O 0.31172 0.31172 0.99552 1.00000
  O4 O 0.31790 0.31790 0.33109 1.00000
  F1 F 0.20337 0.83071 0.17923 1.00000
  F2 F 0.16929 0.79663 0.82077 1.00000
  F3 F 0.18132 0.81868 0.50000 1.00000
  F4 F 0.71467 0.71467 0.33191 1.00000
  F5 F 0.28533 0.28533 0.66809 1.00000
  F6 F 0.83071 0.20337 0.17923 1.00000
  F7 F 0.79663 0.16929 0.82077 1.00000
  F8 F 0.81868 0.18132 0.50000 1.00000
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