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LiYF2

Alexandria ALEX

Alex-ID: agm005240834 · Space group: I4_1/amd (#141)

Basic Information

Formula
LiYF2
Alex-ID
agm005240834
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
268.00
ų
Cell a
7.4139
Å
Cell b
7.4139
Å
Cell c
7.4139
Å
α angle
124.12
°
β angle
124.12
°
γ angle
83.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYF2
Li
4.00 · 25.0%
Y
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4394
eV/atom
Formation energy
-2.6486
eV/atom
Corrected total energy
-87.2489
eV
Raw total energy
-87.2489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
7.8373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

LiYF4 Y LiF

Computed at

2023-05-07 04:49:15.594261

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: agm005240834).

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 agm005240834
data_agm005240834
_cell_length_a     7.41391
_cell_length_b     7.41391
_cell_length_c     7.41391
_cell_angle_alpha  124.12222
_cell_angle_beta   124.12222
_cell_angle_gamma  82.99707
_cell_volume       268.00467
_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 0.37500 0.62500 0.25000 1.00000
  Li2 Li 0.37500 0.12500 0.75000 1.00000
  Li3 Li 0.37500 0.62500 0.75000 1.00000
  Li4 Li 0.87500 0.62500 0.25000 1.00000
  Y1 Y 0.87500 0.12500 0.25000 1.00000
  Y2 Y 0.87500 0.62500 0.75000 1.00000
  Y3 Y 0.87500 0.12500 0.75000 1.00000
  Y4 Y 0.37500 0.12500 0.25000 1.00000
  F1 F 0.15232 0.46189 0.69043 1.00000
  F2 F 0.77146 0.46189 0.30957 1.00000
  F3 F 0.21189 0.02146 0.80957 1.00000
  F4 F 0.59768 0.78811 0.80957 1.00000
  F5 F 0.21189 0.40232 0.19043 1.00000
  F6 F 0.97854 0.78811 0.19043 1.00000
  F7 F 0.53811 0.22854 0.69043 1.00000
  F8 F 0.53811 0.84768 0.30957 1.00000
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