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CsLiCrF6

Alexandria ALEX

Alex-ID: agm005072050 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsLiCrF6
Alex-ID
agm005072050
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
158.83
ų
Cell a
5.3069
Å
Cell b
5.3444
Å
Cell c
6.4824
Å
α angle
90.38
°
β angle
90.19
°
γ angle
59.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiCrF6
Cs
1.00 · 11.1%
Li
1.00 · 11.1%
Cr
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-2.9761
eV/atom
Corrected total energy
-47.7023
eV
Raw total energy
-45.6893
eV

Electronic Structure

Indirect band gap
1.7348
eV
Direct band gap
1.7348
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_77_spg149

Decomposition

Li2CrF6 Cs2CrF6

Computed at

2022-12-16 18:19:37.647748

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: agm005072050).

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 agm005072050
data_agm005072050
_cell_length_a     5.30686
_cell_length_b     5.34436
_cell_length_c     6.48235
_cell_angle_alpha  90.37737
_cell_angle_beta   90.18603
_cell_angle_gamma  59.75753
_cell_volume       158.82585
_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
  Cs1 Cs 0.99350 0.00323 0.99999 1.00000
  Li1 Li 0.33302 0.33350 0.50001 1.00000
  Cr1 Cr 0.66348 0.66824 0.49999 1.00000
  F1 F 0.97014 0.40256 0.33308 1.00000
  F2 F 0.40017 0.96933 0.66736 1.00000
  F3 F 0.63458 0.39404 0.66196 1.00000
  F4 F 0.97007 0.62730 0.66689 1.00000
  F5 F 0.40022 0.63046 0.33260 1.00000
  F6 F 0.63458 0.97139 0.33803 1.00000
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