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LiCa4F2

Alexandria ALEX

Alex-ID: agm095969153 · Space group: P1 (#1)

Basic Information

Formula
LiCa4F2
Alex-ID
agm095969153
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
199.37
ų
Cell a
3.8554
Å
Cell b
5.6961
Å
Cell c
9.4361
Å
α angle
105.01
°
β angle
94.92
°
γ angle
87.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa4F2
Li
1.00 · 14.3%
Ca
4.00 · 57.1%
F
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-1.6812
eV/atom
Corrected total energy
-24.5317
eV
Raw total energy
-24.5317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6195_spg160

Decomposition

Li2Ca CaF2 Ca

Computed at

2025-04-10 22:04:06

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: agm095969153).

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 agm095969153
data_agm095969153
_cell_length_a     3.85538
_cell_length_b     5.69612
_cell_length_c     9.43612
_cell_angle_alpha  105.01187
_cell_angle_beta   94.92460
_cell_angle_gamma  87.59743
_cell_volume       199.37119
_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 0.35421 0.98000 0.03091 1.00000
  Ca1 Ca 0.73164 0.34365 0.86702 1.00000
  Ca2 Ca 0.67601 0.21477 0.42471 1.00000
  Ca3 Ca 0.20162 0.77688 0.65049 1.00000
  Ca4 Ca 0.12071 0.62753 0.23745 1.00000
  F1 F 0.25137 0.10420 0.85485 1.00000
  F2 F 0.16444 0.45297 0.43457 1.00000
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