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LiCeF4

Alexandria ALEX

Alex-ID: agm016366262 · Space group: I4_1/amd (#141)

Basic Information

Formula
LiCeF4
Alex-ID
agm016366262
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
184.43
ų
Cell a
6.2183
Å
Cell b
6.2183
Å
Cell c
6.2183
Å
α angle
107.54
°
β angle
107.54
°
γ angle
113.41
°

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
0.0000
eV/atom
Formation energy
-3.9580
eV/atom
Corrected total energy
-74.5555
eV
Raw total energy
-74.5554
eV

Electronic Structure

Indirect band gap
0.0956
eV
Direct band gap
0.0956
eV
DOS at Fermi level
8.5039
Total magnetisation
2.0006
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

LiCeF4

Computed at

2025-01-22 18:55:21

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: agm016366262).

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 agm016366262
data_agm016366262
_cell_length_a     6.21828
_cell_length_b     6.21828
_cell_length_c     6.21828
_cell_angle_alpha  107.54061
_cell_angle_beta   107.54061
_cell_angle_gamma  113.40554
_cell_volume       184.43293
_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 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  F1 F 0.37270 0.05573 0.31697 1.00000
  F2 F 0.73876 0.05573 0.68303 1.00000
  F3 F 0.30573 0.48876 0.18303 1.00000
  F4 F 0.87730 0.69427 0.18303 1.00000
  F5 F 0.30573 0.12270 0.81697 1.00000
  F6 F 0.94427 0.26124 0.31697 1.00000
  F7 F 0.51124 0.69427 0.81697 1.00000
  F8 F 0.94427 0.62730 0.68303 1.00000
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