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Li2ErLuF8

Alexandria ALEX

Alex-ID: agm087984472 · Space group: I-4 (#82)

Basic Information

Formula
Li2ErLuF8
Alex-ID
agm087984472
Elements
4
Sites
12
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
142.58
ų
Cell a
6.4416
Å
Cell b
6.4416
Å
Cell c
6.4416
Å
α angle
132.49
°
β angle
132.49
°
γ angle
69.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ErLuF8
Li
2.00 · 16.7%
Er
1.00 · 8.3%
Lu
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-4.0941
eV/atom
Corrected total energy
-73.4047
eV
Raw total energy
-73.4047
eV

Electronic Structure

Indirect band gap
7.8007
eV
Direct band gap
7.8308
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

LiLuF4 LiErF4

Computed at

2025-03-16 06:46:22

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: agm087984472).

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 agm087984472
data_agm087984472
_cell_length_a     6.44160
_cell_length_b     6.44160
_cell_length_c     6.44160
_cell_angle_alpha  132.49074
_cell_angle_beta   132.49074
_cell_angle_gamma  69.45506
_cell_volume       142.58342
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.59198 0.13484 0.88735 1.00000
  F2 F 0.86516 0.75251 0.45714 1.00000
  F3 F 0.24749 0.70463 0.11265 1.00000
  F4 F 0.29537 0.40802 0.54286 1.00000
  F5 F 0.99900 0.04756 0.38156 1.00000
  F6 F 0.95244 0.33400 0.95144 1.00000
  F7 F 0.66600 0.61744 0.61844 1.00000
  F8 F 0.38256 0.00100 0.04856 1.00000
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