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CrF3

Alexandria ALEX

Alex-ID: agm002269372 · Space group: R-3c (#167)

Basic Information

Formula
CrF3
Alex-ID
agm002269372
Elements
2
Sites
8
Space group
R-3c (#167)
Crystal system
trigonal
Volume
100.50
ų
Cell a
5.0747
Å
Cell b
5.0749
Å
Cell c
5.3761
Å
α angle
61.82
°
β angle
61.83
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrF3
Cr
2.00 · 25.0%
F
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0400
eV/atom
Corrected total energy
-52.0904
eV
Raw total energy
-48.0644
eV

Electronic Structure

Indirect band gap
2.8277
eV
Direct band gap
2.8424
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3_76_spg167

Decomposition

CrF3

Computed at

2018-09-19 17:03:18

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: agm002269372).

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 agm002269372
data_agm002269372
_cell_length_a     5.07472
_cell_length_b     5.07487
_cell_length_c     5.37607
_cell_angle_alpha  61.82470
_cell_angle_beta   61.82609
_cell_angle_gamma  59.98334
_cell_volume       100.50220
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  F1 F 0.75003 0.12797 0.75005 1.00000
  F2 F 0.37204 0.74997 0.74995 1.00000
  F3 F 0.87199 0.62800 0.25001 1.00000
  F4 F 0.62796 0.25003 0.25005 1.00000
  F5 F 0.24997 0.87203 0.24995 1.00000
  F6 F 0.12801 0.37200 0.74999 1.00000
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