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HEAS Data Platform · Materials Science Database

Li2EuGdF8

Alexandria ALEX

Alex-ID: agm078226038 · Space group: I-4 (#82)

Basic Information

Formula
Li2EuGdF8
Alex-ID
agm078226038
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
156.03
ų
Cell a
6.7013
Å
Cell b
6.7013
Å
Cell c
6.7013
Å
α angle
133.42
°
β angle
133.42
°
γ angle
68.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2EuGdF8
Li
2.00 · 16.7%
Eu
1.00 · 8.3%
Gd
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-3.8233
eV/atom
Corrected total energy
-85.4271
eV
Raw total energy
-85.4271
eV

Electronic Structure

Indirect band gap
0.0883
eV
Direct band gap
0.0883
eV
DOS at Fermi level
15.6922
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

ABC2D8_296_spg119

Decomposition

LiEuF4 LiGdF4

Computed at

2025-01-09 16:46:08

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: agm078226038).

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 agm078226038
data_agm078226038
_cell_length_a     6.70130
_cell_length_b     6.70130
_cell_length_c     6.70130
_cell_angle_alpha  133.41578
_cell_angle_beta   133.41578
_cell_angle_gamma  68.00194
_cell_volume       156.03454
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Eu1 Eu 0.25000 0.75000 0.50000 1.00000
  Gd1 Gd 0.50000 0.50000 0.00000 1.00000
  F1 F 0.91447 0.35796 0.10953 1.00000
  F2 F 0.64204 0.75157 0.55651 1.00000
  F3 F 0.24843 0.80494 0.89047 1.00000
  F4 F 0.19506 0.08553 0.44349 1.00000
  F5 F 0.83004 0.88865 0.38541 1.00000
  F6 F 0.11135 0.49675 0.94139 1.00000
  F7 F 0.50325 0.44463 0.61459 1.00000
  F8 F 0.55537 0.16996 0.05861 1.00000
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