Navigation

HEAS Data Platform · Materials Science Database

CrOF3

Alexandria ALEX

Alex-ID: agm005809250 · Space group: Fmmm (#69)

Basic Information

Formula
CrOF3
Alex-ID
agm005809250
Elements
3
Sites
20
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
326.12
ų
Cell a
6.0611
Å
Cell b
7.9389
Å
Cell c
7.9362
Å
α angle
121.35
°
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
0.0000
eV/atom
Formation energy
-2.5184
eV/atom
Corrected total energy
-125.7406
eV
Raw total energy
-114.8794
eV

Electronic Structure

Indirect band gap
0.9525
eV
Direct band gap
0.9547
eV
DOS at Fermi level
-0.1370
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC3_8604_spg64

Decomposition

CrOF3

Computed at

2023-07-07 23:51:51.196729

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: agm005809250).

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 agm005809250
data_agm005809250
_cell_length_a     6.06111
_cell_length_b     7.93892
_cell_length_c     7.93620
_cell_angle_alpha  121.35324
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00003
_cell_volume       326.11568
_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 0.75000 0.50000 0.50000 1.00000
  Cr2 Cr 0.25000 0.50000 0.50000 1.00000
  Cr3 Cr 0.25000 0.00000 1.00000 1.00000
  Cr4 Cr 0.75000 1.00000 0.00000 1.00000
  O1 O 0.89843 0.49997 0.99994 1.00000
  O2 O 0.10157 0.50003 0.00006 1.00000
  O3 O 0.39843 0.00003 0.50006 1.00000
  O4 O 0.60157 0.99997 0.49994 1.00000
  F1 F 0.75000 0.24999 0.25001 1.00000
  F2 F 0.25000 0.75001 0.74999 1.00000
  F3 F 0.25000 0.25001 0.24999 1.00000
  F4 F 0.75000 0.74999 0.75001 1.00000
  F5 F 0.50001 0.58836 0.40842 1.00000
  F6 F 0.49999 0.41164 0.59158 1.00000
  F7 F 0.00001 0.91164 0.09158 1.00000
  F8 F 0.99999 0.08836 0.90842 1.00000
  F9 F 0.99999 0.59148 0.41155 1.00000
  F10 F 0.00001 0.40852 0.58845 1.00000
  F11 F 0.49999 0.90852 0.08845 1.00000
  F12 F 0.50001 0.09148 0.91155 1.00000
Get direct link