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LiAuF5

Alexandria ALEX

Alex-ID: agm028920344 · Space group: P-1 (#2)

Basic Information

Formula
LiAuF5
Alex-ID
agm028920344
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
200.63
ų
Cell a
5.3531
Å
Cell b
5.3293
Å
Cell c
7.9538
Å
α angle
102.00
°
β angle
104.12
°
γ angle
107.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAuF5
Li
2.00 · 14.3%
Au
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.8784
eV/atom
Corrected total energy
-50.8862
eV
Raw total energy
-50.8862
eV

Electronic Structure

Indirect band gap
1.1315
eV
Direct band gap
1.1386
eV
DOS at Fermi level
-0.0389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_5_spg15

Decomposition

LiAuF6 LiAuF4

Computed at

2025-02-05 13:22:00

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: agm028920344).

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 agm028920344
data_agm028920344
_cell_length_a     5.35315
_cell_length_b     5.32932
_cell_length_c     7.95376
_cell_angle_alpha  101.99871
_cell_angle_beta   104.12122
_cell_angle_gamma  107.03095
_cell_volume       200.62810
_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 0.31659 0.50539 0.80839 1.00000
  Li2 Li 0.68341 0.49461 0.19161 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.00000 0.50000 1.00000
  F1 F 0.19686 0.80452 0.88071 1.00000
  F2 F 0.51046 0.74611 0.64450 1.00000
  F3 F 0.71318 0.84476 0.37105 1.00000
  F4 F 0.83854 0.27540 0.68239 1.00000
  F5 F 0.71625 0.65207 0.98097 1.00000
  F6 F 0.28375 0.34793 0.01903 1.00000
  F7 F 0.16146 0.72460 0.31761 1.00000
  F8 F 0.28682 0.15524 0.62895 1.00000
  F9 F 0.48954 0.25389 0.35550 1.00000
  F10 F 0.80314 0.19548 0.11929 1.00000
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