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CrInF4

Alexandria ALEX

Alex-ID: agm030730003 · Space group: P-1 (#2)

Basic Information

Formula
CrInF4
Alex-ID
agm030730003
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.94
ų
Cell a
7.4055
Å
Cell b
7.6986
Å
Cell c
7.6820
Å
α angle
84.49
°
β angle
121.83
°
γ angle
118.98
°

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
0.0139
eV/atom
Formation energy
-2.6867
eV/atom
Corrected total energy
-102.5861
eV
Raw total energy
-96.5471
eV

Electronic Structure

Indirect band gap
1.1421
eV
Direct band gap
1.1852
eV
DOS at Fermi level
-0.0074
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

ABC4_4593_spg2

Decomposition

InF2 CrF2

Computed at

2025-02-26 07:46:56

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: agm030730003).

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 agm030730003
data_agm030730003
_cell_length_a     7.40547
_cell_length_b     7.69864
_cell_length_c     7.68200
_cell_angle_alpha  84.48832
_cell_angle_beta   121.82697
_cell_angle_gamma  118.98098
_cell_volume       317.93901
_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 0.49999 0.50001 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.99998 0.49998 1.00000 1.00000
  In1 In 0.00001 0.99999 1.00000 1.00000
  In2 In 0.25346 0.80730 0.55834 1.00000
  In3 In 0.74663 0.19279 0.44170 1.00000
  F1 F 0.59114 0.51222 0.29022 1.00000
  F2 F 0.03281 0.25508 0.12165 1.00000
  F3 F 0.28872 0.02207 0.29450 1.00000
  F4 F 0.23526 0.55116 0.91451 1.00000
  F5 F 0.26674 0.20576 0.92881 1.00000
  F6 F 0.32022 0.64842 0.35273 1.00000
  F7 F 0.40886 0.48781 0.70978 1.00000
  F8 F 0.96718 0.74489 0.87835 1.00000
  F9 F 0.71131 0.97791 0.70549 1.00000
  F10 F 0.76470 0.44882 0.08548 1.00000
  F11 F 0.73326 0.79424 0.07119 1.00000
  F12 F 0.67972 0.35156 0.64727 1.00000
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