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LiCeF4

Alexandria ALEX

Alex-ID: agm078060907 · Space group: P2_1/m (#11)

Basic Information

Formula
LiCeF4
Alex-ID
agm078060907
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
162.89
ų
Cell a
5.9998
Å
Cell b
3.8195
Å
Cell c
7.2716
Å
α angle
90.00
°
β angle
102.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCeF4
Li
2.00 · 16.7%
Ce
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-3.9268
eV/atom
Corrected total energy
-74.1811
eV
Raw total energy
-74.1811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
14.0144
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC4_1315_spg14

Decomposition

LiCeF4

Computed at

2025-03-01 07:40:16

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: agm078060907).

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 agm078060907
data_agm078060907
_cell_length_a     5.99982
_cell_length_b     3.81953
_cell_length_c     7.27158
_cell_angle_alpha  90.00000
_cell_angle_beta   102.17507
_cell_angle_gamma  90.00000
_cell_volume       162.89128
_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 0.48034 0.75000 0.35189 1.00000
  Li2 Li 0.51966 0.25000 0.64811 1.00000
  Ce1 Ce 0.99049 0.25000 0.24864 1.00000
  Ce2 Ce 0.00951 0.75000 0.75136 1.00000
  F1 F 0.39356 0.25000 0.35531 1.00000
  F2 F 0.60644 0.75000 0.64469 1.00000
  F3 F 0.13872 0.75000 0.46039 1.00000
  F4 F 0.86128 0.25000 0.53961 1.00000
  F5 F 0.26627 0.25000 0.78058 1.00000
  F6 F 0.73373 0.75000 0.21942 1.00000
  F7 F 0.14789 0.75000 0.09206 1.00000
  F8 F 0.85211 0.25000 0.90794 1.00000
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