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LiEuF4

Alexandria ALEX

Alex-ID: agm002159451 · Space group: P4/nbm (#125)

Basic Information

Formula
LiEuF4
Alex-ID
agm002159451
Elements
3
Sites
12
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
154.93
ų
Cell a
5.1658
Å
Cell b
5.4765
Å
Cell c
5.4768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiEuF4
Eu
2.00 · 16.7%
Li
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-3.6140
eV/atom
Corrected total energy
-79.1090
eV
Raw total energy
-79.1089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
22.5593
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC4_24_spg30

Decomposition

LiEuF4

Computed at

2018-07-20 14:08:32

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: agm002159451).

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 agm002159451
data_agm002159451
_cell_length_a     5.16579
_cell_length_b     5.47653
_cell_length_c     5.47677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.53641
_cell_volume       154.93439
_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
  Eu1 Eu 0.50000 0.25000 0.74947 1.00000
  Eu2 Eu 0.50000 0.75000 0.25053 1.00000
  Li1 Li 0.00000 0.75000 0.75471 1.00000
  Li2 Li 0.00000 0.25000 0.24529 1.00000
  F1 F 0.74168 0.06654 0.43595 1.00000
  F2 F 0.25832 0.43346 0.43595 1.00000
  F3 F 0.74261 0.93980 0.93755 1.00000
  F4 F 0.25739 0.56020 0.93755 1.00000
  F5 F 0.25739 0.06020 0.06245 1.00000
  F6 F 0.74261 0.43980 0.06245 1.00000
  F7 F 0.74168 0.56654 0.56405 1.00000
  F8 F 0.25832 0.93346 0.56405 1.00000
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