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HEAS Data Platform · Materials Science Database

Co2O3F

Alexandria ALEX

Alex-ID: agm005264049 · Space group: Amm2 (#38)

Basic Information

Formula
Co2O3F
Alex-ID
agm005264049
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
170.63
ų
Cell a
4.3835
Å
Cell b
4.3835
Å
Cell c
8.8888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2O3F
Co
6.00 · 33.3%
O
9.00 · 50.0%
F
3.00 · 16.7%

Energy & Stability

Energy above hull
0.1624
eV/atom
Formation energy
-1.3420
eV/atom
Corrected total energy
-115.7841
eV
Raw total energy
-98.2195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.3772
Total magnetisation
9.9900
μB

Additional Information

Prototype ID

AB2C3_116_spg38

Decomposition

Co(OF)2 Co3O4

Computed at

2023-05-07 17:26:23.829777

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264049).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005264049
data_agm005264049
_cell_length_a     4.38353
_cell_length_b     4.38353
_cell_length_c     8.88875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.55355
_cell_volume       170.63069
_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 0.00414 0.99586 0.33356 1.00000
  Co2 Co 0.00414 0.99586 0.66644 1.00000
  Co3 Co 0.01100 0.98900 0.00000 1.00000
  Co4 Co 0.53021 0.46979 0.50000 1.00000
  Co5 Co 0.47785 0.52215 0.16757 1.00000
  Co6 Co 0.47785 0.52215 0.83243 1.00000
  O1 O 0.19518 0.80482 0.16928 1.00000
  O2 O 0.19518 0.80482 0.83072 1.00000
  O3 O 0.31261 0.30018 0.66647 1.00000
  O4 O 0.31261 0.30018 0.33353 1.00000
  O5 O 0.28923 0.31968 0.00000 1.00000
  O6 O 0.68032 0.71077 0.00000 1.00000
  O7 O 0.69982 0.68739 0.33353 1.00000
  O8 O 0.69982 0.68739 0.66647 1.00000
  O9 O 0.81340 0.18660 0.50000 1.00000
  F1 F 0.22537 0.77463 0.50000 1.00000
  F2 F 0.78563 0.21437 0.16295 1.00000
  F3 F 0.78563 0.21437 0.83705 1.00000
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