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CrIn3F12

Alexandria ALEX

Alex-ID: agm080932816 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
CrIn3F12
Alex-ID
agm080932816
Elements
3
Sites
32
Space group
R-3c (#167)
Crystal system
trigonal
Volume
500.95
ų
Cell a
8.4023
Å
Cell b
8.4023
Å
Cell c
8.4023
Å
α angle
106.47
°
β angle
106.47
°
γ angle
106.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrIn3F12
Cr
2.00 · 6.3%
In
6.00 · 18.8%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-2.8635
eV/atom
Corrected total energy
-161.5893
eV
Raw total energy
-157.5633
eV

Electronic Structure

Indirect band gap
3.1193
eV
Direct band gap
3.1193
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C12_560_spg167

Decomposition

CrF3 InF3

Computed at

2025-02-23 08:21:18

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: agm080932816).

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 agm080932816
data_agm080932816
_cell_length_a     8.40230
_cell_length_b     8.40230
_cell_length_c     8.40230
_cell_angle_alpha  106.47269
_cell_angle_beta   106.47269
_cell_angle_gamma  106.47269
_cell_volume       500.95063
_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 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.52863 0.75000 0.97137 1.00000
  In2 In 0.47137 0.25000 0.02863 1.00000
  In3 In 0.02863 0.47137 0.25000 1.00000
  In4 In 0.97137 0.52863 0.75000 1.00000
  In5 In 0.75000 0.97137 0.52863 1.00000
  In6 In 0.25000 0.02863 0.47137 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.37380 0.12620 0.75000 1.00000
  F3 F 0.51704 0.32297 0.30507 1.00000
  F4 F 0.48296 0.67703 0.69493 1.00000
  F5 F 0.75000 0.37380 0.12620 1.00000
  F6 F 0.00000 0.50000 0.50000 1.00000
  F7 F 0.69493 0.48296 0.67703 1.00000
  F8 F 0.30507 0.51704 0.32297 1.00000
  F9 F 0.67703 0.69493 0.48296 1.00000
  F10 F 0.32297 0.30507 0.51704 1.00000
  F11 F 0.12620 0.75000 0.37380 1.00000
  F12 F 0.50000 0.00000 0.50000 1.00000
  F13 F 0.87380 0.25000 0.62620 1.00000
  F14 F 0.00000 0.50000 0.00000 1.00000
  F15 F 0.98296 0.19493 0.17703 1.00000
  F16 F 0.01704 0.80507 0.82297 1.00000
  F17 F 0.19493 0.17703 0.98296 1.00000
  F18 F 0.80507 0.82297 0.01704 1.00000
  F19 F 0.25000 0.62620 0.87380 1.00000
  F20 F 0.50000 0.00000 0.00000 1.00000
  F21 F 0.00000 0.00000 0.50000 1.00000
  F22 F 0.62620 0.87380 0.25000 1.00000
  F23 F 0.82297 0.01704 0.80507 1.00000
  F24 F 0.17703 0.98296 0.19493 1.00000
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