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LiH3Au

Alexandria ALEX

Alex-ID: agm007185635 · Space group: C2/m (#12)

Basic Information

Formula
LiH3Au
Alex-ID
agm007185635
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.38
ų
Cell a
3.4589
Å
Cell b
4.8559
Å
Cell c
6.2963
Å
α angle
101.04
°
β angle
92.16
°
γ angle
109.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH3Au
Li
2.00 · 20.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.1761
eV/atom
Corrected total energy
-31.5813
eV
Raw total energy
-31.5813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
0.5259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10053_spg8

Decomposition

LiH9 LiH2Au H6Au

Computed at

2024-01-27 12:47:14.721632

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: agm007185635).

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 agm007185635
data_agm007185635
_cell_length_a     3.45893
_cell_length_b     4.85589
_cell_length_c     6.29629
_cell_angle_alpha  101.04304
_cell_angle_beta   92.15760
_cell_angle_gamma  109.29920
_cell_volume       97.37921
_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 0.24929 0.39977 0.64964 1.00000
  Li2 Li 0.74924 0.39948 0.14964 1.00000
  H1 H 0.68615 0.27204 0.46116 1.00000
  H2 H 0.81263 0.52761 0.83879 1.00000
  H3 H 0.25018 0.89979 0.65030 1.00000
  H4 H 0.74886 0.89992 0.14972 1.00000
  H5 H 0.31260 0.52762 0.33867 1.00000
  H6 H 0.18621 0.27204 0.96107 1.00000
  Au1 Au 0.49944 0.89986 0.40001 1.00000
  Au2 Au 0.99940 0.89981 0.89996 1.00000
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