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LiYbF4

Alexandria ALEX

Alex-ID: agm002157698 · Space group: P4/nbm (#125)

Basic Information

Formula
LiYbF4
Alex-ID
agm002157698
Elements
3
Sites
12
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
145.79
ų
Cell a
5.2872
Å
Cell b
5.2523
Å
Cell c
5.2506
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYbF4
Yb
2.00 · 16.7%
Li
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2508
eV/atom
Formation energy
-3.3281
eV/atom
Corrected total energy
-58.1808
eV
Raw total energy
-58.1808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
9.4427
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_253_spg100

Decomposition

YbF3 LiF

Computed at

2018-06-13 15:27:00

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: agm002157698).

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 agm002157698
data_agm002157698
_cell_length_a     5.28720
_cell_length_b     5.25228
_cell_length_c     5.25059
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.97449
_cell_volume       145.78691
_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
  Yb1 Yb 0.50000 0.25000 0.75005 1.00000
  Yb2 Yb 0.50000 0.75000 0.24995 1.00000
  Li1 Li 0.00000 0.75000 0.75846 1.00000
  Li2 Li 0.00000 0.25000 0.24154 1.00000
  F1 F 0.73719 0.07886 0.42552 1.00000
  F2 F 0.26281 0.42114 0.42552 1.00000
  F3 F 0.73907 0.93165 0.92701 1.00000
  F4 F 0.26093 0.56835 0.92701 1.00000
  F5 F 0.26093 0.06835 0.07299 1.00000
  F6 F 0.73907 0.43165 0.07299 1.00000
  F7 F 0.73719 0.57886 0.57448 1.00000
  F8 F 0.26281 0.92114 0.57448 1.00000
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