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LiYbF2

Alexandria ALEX

Alex-ID: agm005520060 · Space group: I4_1/amd (#141)

Basic Information

Formula
LiYbF2
Alex-ID
agm005520060
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
272.28
ų
Cell a
7.8181
Å
Cell b
7.8181
Å
Cell c
7.8181
Å
α angle
130.19
°
β angle
130.19
°
γ angle
73.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiYbF2
Yb
4.00 · 25.0%
Li
4.00 · 25.0%
F
8.00 · 50.0%

Energy & Stability

Energy above hull
0.6939
eV/atom
Formation energy
-2.7438
eV/atom
Corrected total energy
-69.0242
eV
Raw total energy
-69.0242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
55.3722
Total magnetisation
0.9827
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

Li YbF2

Computed at

2023-07-22 02:23:23

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: agm005520060).

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 agm005520060
data_agm005520060
_cell_length_a     7.81814
_cell_length_b     7.81814
_cell_length_c     7.81814
_cell_angle_alpha  130.19437
_cell_angle_beta   130.19437
_cell_angle_gamma  73.09622
_cell_volume       272.27563
_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 0.87500 0.62500 0.25000 1.00000
  Yb2 Yb 0.37500 0.62500 0.75000 1.00000
  Yb3 Yb 0.37500 0.62500 0.25000 1.00000
  Yb4 Yb 0.37500 0.12500 0.75000 1.00000
  Li1 Li 0.37500 0.12500 0.25000 1.00000
  Li2 Li 0.87500 0.12500 0.75000 1.00000
  Li3 Li 0.87500 0.12500 0.25000 1.00000
  Li4 Li 0.87500 0.62500 0.75000 1.00000
  F1 F 0.18091 0.43614 0.25523 1.00000
  F2 F 0.18091 0.92568 0.74477 1.00000
  F3 F 0.18614 0.43091 0.75523 1.00000
  F4 F 0.56909 0.81386 0.24477 1.00000
  F5 F 0.67568 0.43091 0.24477 1.00000
  F6 F 0.56909 0.32432 0.75523 1.00000
  F7 F 0.56386 0.81909 0.74477 1.00000
  F8 F 0.07432 0.81909 0.25523 1.00000
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