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Cr3O4F

Alexandria ALEX

Alex-ID: agm006099367 · Space group: Cc (#9)

Basic Information

Formula
Cr3O4F
Alex-ID
agm006099367
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
174.37
ų
Cell a
5.1531
Å
Cell b
5.6927
Å
Cell c
7.1648
Å
α angle
109.08
°
β angle
90.00
°
γ angle
116.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3O4F
Cr
6.00 · 37.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-2.4006
eV/atom
Corrected total energy
-138.6573
eV
Raw total energy
-120.9610
eV

Electronic Structure

Indirect band gap
1.6615
eV
Direct band gap
1.7032
eV
DOS at Fermi level
0.0000
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB3C4_1225_spg9

Decomposition

CrF3 Cr2O3

Computed at

2023-10-02 08:16:03.749835

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: agm006099367).

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 agm006099367
data_agm006099367
_cell_length_a     5.15308
_cell_length_b     5.69269
_cell_length_c     7.16484
_cell_angle_alpha  109.08266
_cell_angle_beta   90.00000
_cell_angle_gamma  116.91096
_cell_volume       174.36879
_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
  Cr1 Cr 0.66855 0.36379 0.87891 1.00000
  Cr2 Cr 0.69525 0.36379 0.37891 1.00000
  Cr3 Cr 0.28838 0.57856 0.58204 1.00000
  Cr4 Cr 0.29018 0.57856 0.08204 1.00000
  Cr5 Cr 0.93051 0.84224 0.80106 1.00000
  Cr6 Cr 0.91173 0.84224 0.30106 1.00000
  O1 O 0.26748 0.21568 0.93594 1.00000
  O2 O 0.94820 0.21568 0.43594 1.00000
  O3 O 0.56351 0.44400 0.64398 1.00000
  O4 O 0.88049 0.44400 0.14398 1.00000
  O5 O 0.10071 0.59920 0.83764 1.00000
  O6 O 0.49850 0.59920 0.33764 1.00000
  O7 O 0.04196 0.75572 0.52954 1.00000
  O8 O 0.71376 0.75572 0.02954 1.00000
  F1 F 0.64609 0.98055 0.74074 1.00000
  F2 F 0.33447 0.98055 0.24074 1.00000
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