CoOF

Alexandria ALEX

Alex-ID: agm005246169 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

CoOF

Alex-ID

agm005246169

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

252.16

Å³

晶胞参数 a

2.9821

晶胞参数 b

4.6412

晶胞参数 c

18.2345

α 角

87.62

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CoOF

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1287

eV/atom

形成能

-1.6690

eV/atom

校正后总能量

-148.0751

原始总能量

-127.4648

电子结构

间接带隙

0.0000

直接带隙

0.0238

费米能级态密度

4.5573

总磁矩

0.9485

μB

其他信息

原型 ID

ABC_126_spg10

分解产物

Co(OF)2 Co3O4 CoF2

计算时间

2023-05-10 05:10:46.222465

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: agm005246169).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005246169
data_agm005246169
_cell_length_a     2.98207
_cell_length_b     4.64123
_cell_length_c     18.23448
_cell_angle_alpha  87.61798
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.15591
_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 0.96229 0.99495 1.00000
  Co2 Co 0.00000 0.13406 0.75098 1.00000
  Co3 Co 0.00000 0.02116 0.50213 1.00000
  Co4 Co 0.00000 0.91437 0.24920 1.00000
  Co5 Co 0.50000 0.55373 0.87064 1.00000
  Co6 Co 0.50000 0.57952 0.62691 1.00000
  Co7 Co 0.50000 0.46024 0.37800 1.00000
  Co8 Co 0.50000 0.36289 0.12245 1.00000
  O1 O 0.50000 0.27629 0.80020 1.00000
  O2 O 0.50000 0.12168 0.04632 1.00000
  O3 O 0.00000 0.29527 0.42806 1.00000
  O4 O 0.00000 0.18874 0.17639 1.00000
  O5 O 0.00000 0.41379 0.67962 1.00000
  O6 O 0.00000 0.75178 0.57601 1.00000
  O7 O 0.00000 0.63277 0.32707 1.00000
  O8 O 0.50000 0.81002 0.94509 1.00000
  F1 F 0.50000 0.23021 0.55123 1.00000
  F2 F 0.50000 0.11525 0.30187 1.00000
  F3 F 0.00000 0.33753 0.92170 1.00000
  F4 F 0.00000 0.78207 0.81896 1.00000
  F5 F 0.00000 0.61134 0.07725 1.00000
  F6 F 0.50000 0.94165 0.70125 1.00000
  F7 F 0.50000 0.81415 0.45357 1.00000
  F8 F 0.50000 0.68920 0.20013 1.00000

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