Navigation

HEAS Data Platform · Materials Science Database

CrOF3

Alexandria ALEX

Alex-ID: agm005238731 · Space group: P4_1 (#76)

Basic Information

Formula
CrOF3
Alex-ID
agm005238731
Elements
3
Sites
20
Space group
P4_1 (#76)
Crystal system
tetragonal
Volume
257.24
ų
Cell a
5.3140
Å
Cell b
5.3140
Å
Cell c
9.1095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrOF3
Cr
4.00 · 20.0%
O
4.00 · 20.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2637
eV/atom
Formation energy
-2.2547
eV/atom
Corrected total energy
-120.4669
eV
Raw total energy
-109.6057
eV

Electronic Structure

Indirect band gap
2.0920
eV
Direct band gap
2.1811
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC3_24_spg76

Decomposition

CrOF3

Computed at

2023-05-08 13:38:18.109294

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: agm005238731).

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 agm005238731
data_agm005238731
_cell_length_a     5.31399
_cell_length_b     5.31399
_cell_length_c     9.10946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.23731
_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 0.57192 0.11957 0.75434 1.00000
  Cr2 Cr 0.88043 0.57192 0.00434 1.00000
  Cr3 Cr 0.11957 0.42808 0.50434 1.00000
  Cr4 Cr 0.42808 0.88043 0.25434 1.00000
  O1 O 0.31656 0.08529 0.83740 1.00000
  O2 O 0.68344 0.91471 0.33740 1.00000
  O3 O 0.91471 0.31656 0.08740 1.00000
  O4 O 0.08529 0.68344 0.58740 1.00000
  F1 F 0.95461 0.21244 0.62737 1.00000
  F2 F 0.78756 0.95461 0.87737 1.00000
  F3 F 0.13516 0.58407 0.88011 1.00000
  F4 F 0.56209 0.67734 0.09198 1.00000
  F5 F 0.21244 0.04539 0.37737 1.00000
  F6 F 0.41593 0.13516 0.13011 1.00000
  F7 F 0.04539 0.78756 0.12737 1.00000
  F8 F 0.67734 0.43791 0.84198 1.00000
  F9 F 0.32266 0.56209 0.34198 1.00000
  F10 F 0.58407 0.86484 0.63011 1.00000
  F11 F 0.43791 0.32266 0.59198 1.00000
  F12 F 0.86484 0.41593 0.38011 1.00000
Get direct link