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Cr2InF8

Alexandria ALEX

Alex-ID: agm005998081 · Space group: C2/m (#12)

Basic Information

Formula
Cr2InF8
Alex-ID
agm005998081
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.40
ų
Cell a
4.3837
Å
Cell b
7.0060
Å
Cell c
5.9698
Å
α angle
125.94
°
β angle
88.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2InF8
Cr
2.00 · 18.2%
F
8.00 · 72.7%
In
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-2.8412
eV/atom
Corrected total energy
-64.6341
eV
Raw total energy
-60.6081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
2.7259
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C8_545_spg12

Decomposition

CrF3 InF3 CrF2

Computed at

2023-10-15 10:38:07.754393

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: agm005998081).

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 agm005998081
data_agm005998081
_cell_length_a     4.38367
_cell_length_b     7.00596
_cell_length_c     5.96981
_cell_angle_alpha  125.93877
_cell_angle_beta   88.87154
_cell_angle_gamma  89.99799
_cell_volume       148.39938
_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 0.25115 0.37984 0.75972 1.00000
  Cr2 Cr 0.74885 0.62016 0.24026 1.00000
  F1 F 0.24955 0.58930 0.17868 1.00000
  F2 F 0.75045 0.41070 0.82128 1.00000
  F3 F 0.75934 0.88831 0.21465 1.00000
  F4 F 0.26452 0.17740 0.35498 1.00000
  F5 F 0.24065 0.67359 0.78531 1.00000
  F6 F 0.24066 0.11170 0.78534 1.00000
  F7 F 0.73548 0.82259 0.64501 1.00000
  F8 F 0.75935 0.32641 0.21469 1.00000
  In1 In 0.00000 0.00000 0.99999 1.00000
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