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CrInF4

Alexandria ALEX

Alex-ID: agm030409969 · Space group: R-3m (#166)

Basic Information

Formula
CrInF4
Alex-ID
agm030409969
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
311.42
ų
Cell a
7.4816
Å
Cell b
7.4816
Å
Cell c
7.7219
Å
α angle
61.27
°
β angle
118.73
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrInF4
Cr
3.00 · 16.7%
In
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-2.6902
eV/atom
Corrected total energy
-102.6494
eV
Raw total energy
-96.6104
eV

Electronic Structure

Indirect band gap
1.4010
eV
Direct band gap
1.4010
eV
DOS at Fermi level
-0.0001
Total magnetisation
8.9422
μB

Additional Information

Prototype ID

ABC4_4196_spg166

Decomposition

InF2 CrF2

Computed at

2024-12-05 03:37:02

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: agm030409969).

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 agm030409969
data_agm030409969
_cell_length_a     7.48162
_cell_length_b     7.48162
_cell_length_c     7.72194
_cell_angle_alpha  61.27001
_cell_angle_beta   118.72999
_cell_angle_gamma  119.98058
_cell_volume       311.41820
_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 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.34911 0.65089 0.54987 1.00000
  In2 In 0.65089 0.34911 0.45013 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  F1 F 0.72325 0.27675 0.04426 1.00000
  F2 F 0.12454 0.87546 0.29584 1.00000
  F3 F 0.12293 0.45365 0.29617 1.00000
  F4 F 0.72423 0.90232 0.04641 1.00000
  F5 F 0.54635 0.87707 0.29617 1.00000
  F6 F 0.09768 0.27577 0.04641 1.00000
  F7 F 0.27675 0.72325 0.95574 1.00000
  F8 F 0.87546 0.12454 0.70416 1.00000
  F9 F 0.87707 0.54635 0.70383 1.00000
  F10 F 0.27577 0.09768 0.95359 1.00000
  F11 F 0.45365 0.12293 0.70383 1.00000
  F12 F 0.90232 0.72423 0.95359 1.00000
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