Navigation

HEAS Data Platform · Materials Science Database

Cr4(OF3)3

Alexandria ALEX

Alex-ID: agm005249868 · Space group: P1 (#1)

Basic Information

Formula
Cr4(OF3)3
Alex-ID
agm005249868
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
242.96
ų
Cell a
5.6713
Å
Cell b
5.5049
Å
Cell c
9.1551
Å
α angle
107.94
°
β angle
89.73
°
γ angle
115.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4(OF3)3
Cr
4.00 · 25.0%
O
3.00 · 18.8%
F
9.00 · 56.3%

Energy & Stability

Energy above hull
0.2473
eV/atom
Formation energy
-2.4429
eV/atom
Corrected total energy
-105.2397
eV
Raw total energy
-95.0809
eV

Electronic Structure

Indirect band gap
0.8834
eV
Direct band gap
0.9087
eV
DOS at Fermi level
-0.1065
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

A3B4C9_44_spg1

Decomposition

CrOF3 CrF3 CrO2

Computed at

2023-05-07 14:08:34.984035

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: agm005249868).

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 agm005249868
data_agm005249868
_cell_length_a     5.67128
_cell_length_b     5.50488
_cell_length_c     9.15514
_cell_angle_alpha  107.94484
_cell_angle_beta   89.72898
_cell_angle_gamma  115.38006
_cell_volume       242.96167
_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 0.18839 0.07287 0.73521 1.00000
  Cr2 Cr 0.56267 0.98075 0.57269 1.00000
  Cr3 Cr 0.73699 0.96341 0.25272 1.00000
  Cr4 Cr 0.15004 0.94389 0.09115 1.00000
  O1 O 0.14848 0.95579 0.89796 1.00000
  O2 O 0.44571 0.96880 0.14734 1.00000
  O3 O 0.30427 0.12152 0.56634 1.00000
  F1 F 0.04738 0.91737 0.29991 1.00000
  F2 F 0.26642 0.71971 0.63663 1.00000
  F3 F 0.16390 0.39347 0.82890 1.00000
  F4 F 0.50982 0.71188 0.35842 1.00000
  F5 F 0.58359 0.22183 0.78747 1.00000
  F6 F 0.76465 0.69657 0.05739 1.00000
  F7 F 0.79054 0.23282 0.46084 1.00000
  F8 F 0.01288 0.22482 0.16429 1.00000
  F9 F 0.82426 0.87449 0.64274 1.00000
Get direct link