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LiYF2

Alexandria ALEX

Alex-ID: agm005257152 · Space group: I4_1/amd (#141)

Basic Information

Formula
LiYF2
Alex-ID
agm005257152
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
282.59
ų
Cell a
7.9192
Å
Cell b
7.9192
Å
Cell c
7.9192
Å
α angle
130.24
°
β angle
130.24
°
γ angle
73.02
°

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
0.5153
eV/atom
Formation energy
-2.5727
eV/atom
Corrected total energy
-86.0359
eV
Raw total energy
-86.0359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
5.1538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

LiYF4 Y LiF

Computed at

2023-05-07 04:48:40.727799

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: agm005257152).

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 agm005257152
data_agm005257152
_cell_length_a     7.91920
_cell_length_b     7.91920
_cell_length_c     7.91920
_cell_angle_alpha  130.24386
_cell_angle_beta   130.24386
_cell_angle_gamma  73.01721
_cell_volume       282.58898
_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 0.87500 0.62500 0.75000 1.00000
  Li2 Li 0.87500 0.12500 0.25000 1.00000
  Li3 Li 0.37500 0.12500 0.25000 1.00000
  Li4 Li 0.87500 0.12500 0.75000 1.00000
  Y1 Y 0.37500 0.12500 0.75000 1.00000
  Y2 Y 0.37500 0.62500 0.25000 1.00000
  Y3 Y 0.87500 0.62500 0.25000 1.00000
  Y4 Y 0.37500 0.62500 0.75000 1.00000
  F1 F 0.66213 0.43901 0.22312 1.00000
  F2 F 0.21590 0.43901 0.77688 1.00000
  F3 F 0.18901 0.46590 0.27688 1.00000
  F4 F 0.08787 0.81099 0.27688 1.00000
  F5 F 0.18901 0.91213 0.72312 1.00000
  F6 F 0.53410 0.81099 0.72312 1.00000
  F7 F 0.56099 0.78410 0.22312 1.00000
  F8 F 0.56099 0.33787 0.77688 1.00000
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