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LiCr2SnF6

Alexandria ALEX

Alex-ID: agm004956672 · Space group: P1 (#1)

Basic Information

Formula
LiCr2SnF6
Alex-ID
agm004956672
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
162.74
ų
Cell a
7.7236
Å
Cell b
5.2725
Å
Cell c
5.6212
Å
α angle
72.47
°
β angle
56.83
°
γ angle
58.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCr2SnF6
Li
1.00 · 10.0%
Cr
2.00 · 20.0%
Sn
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
-2.5288
eV/atom
Corrected total energy
-58.9747
eV
Raw total energy
-54.9487
eV

Electronic Structure

Indirect band gap
0.6271
eV
Direct band gap
1.3393
eV
DOS at Fermi level
-0.0454
Total magnetisation
9.0000
μB

Additional Information

Prototype ID

ABC2D6_1631_spg1

Decomposition

Li3CrF6 CrF2 Sn SnF2

Computed at

2023-01-13 11:36:33.227457

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: agm004956672).

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 agm004956672
data_agm004956672
_cell_length_a     7.72363
_cell_length_b     5.27253
_cell_length_c     5.62122
_cell_angle_alpha  72.46557
_cell_angle_beta   56.83496
_cell_angle_gamma  58.14866
_cell_volume       162.74279
_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 0.40097 0.45276 0.97050 1.00000
  Cr1 Cr 0.34625 0.81338 0.45503 1.00000
  Cr2 Cr 0.90917 0.07546 0.18008 1.00000
  Sn1 Sn 0.81667 0.70563 0.73606 1.00000
  F1 F 0.62312 0.44730 0.18495 1.00000
  F2 F 0.18056 0.76192 0.23686 1.00000
  F3 F 0.47823 0.05204 0.10617 1.00000
  F4 F 0.06606 0.18245 0.70021 1.00000
  F5 F 0.62165 0.59648 0.65610 1.00000
  F6 F 0.21891 0.57418 0.78924 1.00000
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