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Li6CeF8

Alexandria ALEX

Alex-ID: agm072867568 · Space group: R-3 (#148)

Basic Information

Formula
Li6CeF8
Alex-ID
agm072867568
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
173.27
ų
Cell a
5.6312
Å
Cell b
5.6312
Å
Cell c
5.6312
Å
α angle
97.69
°
β angle
97.69
°
γ angle
97.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6CeF8
Li
6.00 · 40.0%
Ce
1.00 · 6.7%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1697
eV/atom
Formation energy
-3.1451
eV/atom
Corrected total energy
-75.9580
eV
Raw total energy
-75.9580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9181
Total magnetisation
1.8259
μB

Additional Information

Prototype ID

AB6C8_396_spg2

Decomposition

LiCeF4 Ce LiF

Computed at

2024-10-06 15:54:11.286359

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: agm072867568).

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 agm072867568
data_agm072867568
_cell_length_a     5.63117
_cell_length_b     5.63117
_cell_length_c     5.63117
_cell_angle_alpha  97.68798
_cell_angle_beta   97.68798
_cell_angle_gamma  97.68798
_cell_volume       173.26501
_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 0.60391 0.34053 0.16387 1.00000
  Li2 Li 0.16387 0.60391 0.34053 1.00000
  Li3 Li 0.34053 0.16387 0.60391 1.00000
  Li4 Li 0.39609 0.65947 0.83613 1.00000
  Li5 Li 0.83613 0.39609 0.65947 1.00000
  Li6 Li 0.65947 0.83613 0.39609 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  F1 F 0.31111 0.31111 0.31111 1.00000
  F2 F 0.68889 0.68889 0.68889 1.00000
  F3 F 0.15996 0.35859 0.79309 1.00000
  F4 F 0.79309 0.15996 0.35859 1.00000
  F5 F 0.35859 0.79309 0.15996 1.00000
  F6 F 0.84004 0.64141 0.20691 1.00000
  F7 F 0.20691 0.84004 0.64141 1.00000
  F8 F 0.64141 0.20691 0.84004 1.00000
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