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CrF3

Alexandria ALEX

Alex-ID: agm077019889 · Space group: P-1 (#2)

Basic Information

Formula
CrF3
Alex-ID
agm077019889
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
231.38
ų
Cell a
5.5079
Å
Cell b
6.6389
Å
Cell c
7.4659
Å
α angle
64.88
°
β angle
70.15
°
γ angle
76.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrF3
Cr
4.00 · 25.0%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
-3.0087
eV/atom
Corrected total energy
-103.6792
eV
Raw total energy
-95.6272
eV

Electronic Structure

Indirect band gap
3.0002
eV
Direct band gap
3.0409
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB3_6034_spg2

Decomposition

CrF3

Computed at

2025-03-15 03:28:59

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: agm077019889).

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 agm077019889
data_agm077019889
_cell_length_a     5.50794
_cell_length_b     6.63891
_cell_length_c     7.46590
_cell_angle_alpha  64.88374
_cell_angle_beta   70.15118
_cell_angle_gamma  76.83654
_cell_volume       231.38248
_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 0.14242 0.08309 0.77293 1.00000
  Cr2 Cr 0.72204 0.34654 0.43188 1.00000
  Cr3 Cr 0.27796 0.65346 0.56812 1.00000
  Cr4 Cr 0.85758 0.91691 0.22707 1.00000
  F1 F 0.48756 0.89828 0.37123 1.00000
  F2 F 0.59640 0.48457 0.63673 1.00000
  F3 F 0.96858 0.80493 0.47729 1.00000
  F4 F 0.79065 0.03816 0.95665 1.00000
  F5 F 0.81834 0.21986 0.22221 1.00000
  F6 F 0.09729 0.38902 0.76241 1.00000
  F7 F 0.51244 0.10172 0.62877 1.00000
  F8 F 0.20935 0.96184 0.04335 1.00000
  F9 F 0.03142 0.19507 0.52271 1.00000
  F10 F 0.18166 0.78014 0.77779 1.00000
  F11 F 0.90271 0.61098 0.23759 1.00000
  F12 F 0.40360 0.51543 0.36327 1.00000
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