Navigation

HEAS Data Platform · Materials Science Database

Cr(OF)3

Alexandria ALEX

Alex-ID: agm005286346 · Space group: P1 (#1)

Basic Information

Formula
Cr(OF)3
Alex-ID
agm005286346
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
120.05
ų
Cell a
4.9673
Å
Cell b
5.5011
Å
Cell c
5.7356
Å
α angle
115.20
°
β angle
116.12
°
γ angle
94.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(OF)3
Cr
1.00 · 14.3%
O
3.00 · 42.9%
F
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3273
eV/atom
Formation energy
-1.4811
eV/atom
Corrected total energy
-39.1276
eV
Raw total energy
-35.0077
eV

Electronic Structure

Indirect band gap
2.0336
eV
Direct band gap
2.0716
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9977
μB

Additional Information

Prototype ID

AB3C3_514_spg1

Decomposition

O3F CrOF3 Cr2O7

Computed at

2023-04-21 01:54:04.923647

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: agm005286346).

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 agm005286346
data_agm005286346
_cell_length_a     4.96730
_cell_length_b     5.50106
_cell_length_c     5.73560
_cell_angle_alpha  115.20478
_cell_angle_beta   116.11652
_cell_angle_gamma  94.77911
_cell_volume       120.04708
_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 0.76612 0.92645 0.00220 1.00000
  O1 O 0.03732 0.19457 0.30984 1.00000
  O2 O 0.78835 0.85293 0.62373 1.00000
  O3 O 0.60051 0.99794 0.67507 1.00000
  F1 F 0.41555 0.89898 0.01715 1.00000
  F2 F 0.81010 0.60488 0.98394 1.00000
  F3 F 0.58204 0.52425 0.38807 1.00000
Get direct link