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Li5(H4Au)3

Alexandria ALEX

Alex-ID: agm007156166 · Space group: P-62m (#189)

Basic Information

Formula
Li5(H4Au)3
Alex-ID
agm007156166
Elements
3
Sites
20
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
184.25
ų
Cell a
8.0068
Å
Cell b
8.0068
Å
Cell c
3.3186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(H4Au)3
Li
5.00 · 25.0%
H
12.00 · 60.0%
Au
3.00 · 15.0%

Energy & Stability

Energy above hull
0.1949
eV/atom
Formation energy
-0.0903
eV/atom
Corrected total energy
-60.0840
eV
Raw total energy
-60.0840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_49_spg189

Decomposition

LiH9 LiH2Au LiH

Computed at

2024-01-27 08:50:26.531990

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: agm007156166).

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 agm007156166
data_agm007156166
_cell_length_a     8.00680
_cell_length_b     8.00680
_cell_length_c     3.31859
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       184.24785
_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 0.66667 0.33333 0.50000 1.00000
  Li2 Li 0.33333 0.66667 0.50000 1.00000
  Li3 Li 0.26614 0.00000 0.50000 1.00000
  Li4 Li 0.00000 0.26614 0.50000 1.00000
  Li5 Li 0.73386 0.73386 0.50000 1.00000
  H1 H 0.79533 0.00000 0.50000 1.00000
  H2 H 0.00000 0.79533 0.50000 1.00000
  H3 H 0.20467 0.20467 0.50000 1.00000
  H4 H 0.52135 0.00000 0.50000 1.00000
  H5 H 0.00000 0.52135 0.50000 1.00000
  H6 H 0.47865 0.47865 0.50000 1.00000
  H7 H 0.75859 0.55381 0.00000 1.00000
  H8 H 0.44619 0.20478 0.00000 1.00000
  H9 H 0.55381 0.75859 0.00000 1.00000
  H10 H 0.79522 0.24141 0.00000 1.00000
  H11 H 0.20478 0.44619 0.00000 1.00000
  H12 H 0.24141 0.79522 0.00000 1.00000
  Au1 Au 0.66742 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.66742 0.00000 1.00000
  Au3 Au 0.33258 0.33258 0.00000 1.00000
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