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Cs2Li3F5

Alexandria ALEX

Alex-ID: agm005608624 · Space group: P-1 (#2)

Basic Information

Formula
Cs2Li3F5
Alex-ID
agm005608624
Elements
3
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
359.03
ų
Cell a
5.5489
Å
Cell b
9.4798
Å
Cell c
10.1654
Å
α angle
122.04
°
β angle
62.63
°
γ angle
84.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Li3F5
Cs
4.00 · 20.0%
Li
6.00 · 30.0%
F
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-3.0080
eV/atom
Corrected total energy
-89.2742
eV
Raw total energy
-89.2742
eV

Electronic Structure

Indirect band gap
5.7188
eV
Direct band gap
5.7359
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2298
μB

Additional Information

Prototype ID

A2B3C5_292_spg2

Decomposition

CsLiF2 LiF

Computed at

2023-06-26 11:08:51.933090

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: agm005608624).

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 agm005608624
data_agm005608624
_cell_length_a     5.54885
_cell_length_b     9.47984
_cell_length_c     10.16537
_cell_angle_alpha  122.04256
_cell_angle_beta   62.63434
_cell_angle_gamma  84.45980
_cell_volume       359.02563
_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 0.09368 0.58323 0.18799 1.00000
  Cs2 Cs 0.79372 0.09359 0.37317 1.00000
  Cs3 Cs 0.90633 0.41675 0.81200 1.00000
  Cs4 Cs 0.20626 0.90643 0.62684 1.00000
  Li1 Li 0.36554 0.71398 0.81266 1.00000
  Li2 Li 0.90015 0.65984 0.66148 1.00000
  Li3 Li 0.63446 0.28602 0.18733 1.00000
  Li4 Li 0.09985 0.34016 0.33852 1.00000
  Li5 Li 0.41115 0.12585 0.91229 1.00000
  Li6 Li 0.58885 0.87415 0.08771 1.00000
  F1 F 0.64757 0.23705 0.97933 1.00000
  F2 F 0.59451 0.79927 0.23097 1.00000
  F3 F 0.35244 0.76295 0.02066 1.00000
  F4 F 0.40548 0.20073 0.76904 1.00000
  F5 F 0.57185 0.85650 0.75128 1.00000
  F6 F 0.42815 0.14350 0.24872 1.00000
  F7 F 0.74527 0.47965 0.59814 1.00000
  F8 F 0.25473 0.52035 0.40186 1.00000
  F9 F 0.00224 0.26233 0.16219 1.00000
  F10 F 0.99776 0.73767 0.83780 1.00000
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