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Li3CrF6

Alexandria ALEX

Alex-ID: agm005993076 · Space group: R-3 (#148)

Basic Information

Formula
Li3CrF6
Alex-ID
agm005993076
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
217.55
ų
Cell a
6.0153
Å
Cell b
6.0153
Å
Cell c
6.0153
Å
α angle
91.02
°
β angle
91.02
°
γ angle
91.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CrF6
Li
6.00 · 30.0%
Cr
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-3.1493
eV/atom
Corrected total energy
-110.7627
eV
Raw total energy
-106.7367
eV

Electronic Structure

Indirect band gap
4.0677
eV
Direct band gap
4.1056
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Li3CrF6

Computed at

2023-09-17 00:32:32

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: agm005993076).

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 agm005993076
data_agm005993076
_cell_length_a     6.01530
_cell_length_b     6.01530
_cell_length_c     6.01530
_cell_angle_alpha  91.02112
_cell_angle_beta   91.02112
_cell_angle_gamma  91.02111
_cell_volume       217.55186
_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
  Li1 Li 0.44651 0.93779 0.75134 1.00000
  Li2 Li 0.93779 0.75134 0.44651 1.00000
  Li3 Li 0.24866 0.55349 0.06221 1.00000
  Li4 Li 0.75134 0.44651 0.93779 1.00000
  Li5 Li 0.06221 0.24866 0.55349 1.00000
  Li6 Li 0.55349 0.06221 0.24866 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  F1 F 0.30398 0.92771 0.07740 1.00000
  F2 F 0.07229 0.92260 0.69602 1.00000
  F3 F 0.59961 0.80428 0.45059 1.00000
  F4 F 0.92260 0.69602 0.07229 1.00000
  F5 F 0.45059 0.59961 0.80428 1.00000
  F6 F 0.19572 0.54941 0.40039 1.00000
  F7 F 0.80428 0.45059 0.59961 1.00000
  F8 F 0.54941 0.40039 0.19572 1.00000
  F9 F 0.07740 0.30398 0.92771 1.00000
  F10 F 0.40039 0.19572 0.54941 1.00000
  F11 F 0.92771 0.07740 0.30398 1.00000
  F12 F 0.69602 0.07229 0.92260 1.00000
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