Navigation

HEAS Data Platform · Materials Science Database

Li2H5Au2

Alexandria ALEX

Alex-ID: agm006421135 · Space group: Imma (#74)

Basic Information

Formula
Li2H5Au2
Alex-ID
agm006421135
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
182.47
ų
Cell a
8.3179
Å
Cell b
8.3179
Å
Cell c
8.3179
Å
α angle
145.87
°
β angle
145.41
°
γ angle
49.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H5Au2
Li
4.00 · 22.2%
H
10.00 · 55.6%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
-0.1611
eV/atom
Corrected total energy
-56.0619
eV
Raw total energy
-56.0619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0964
eV
DOS at Fermi level
2.9172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

LiH9 LiH2Au H6Au

Computed at

2024-01-29 01:51:21.548152

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: agm006421135).

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 agm006421135
data_agm006421135
_cell_length_a     8.31786
_cell_length_b     8.31786
_cell_length_c     8.31786
_cell_angle_alpha  145.86750
_cell_angle_beta   145.41209
_cell_angle_gamma  49.38309
_cell_volume       182.46729
_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 0.36643 0.88407 0.54154 1.00000
  Li2 Li 0.65746 0.11593 0.48235 1.00000
  Li3 Li 0.86643 0.32489 0.48235 1.00000
  Li4 Li 0.15746 0.67511 0.54154 1.00000
  H1 H 0.78520 0.77815 0.50719 1.00000
  H2 H 0.72904 0.22185 0.00705 1.00000
  H3 H 0.28520 0.77801 0.00705 1.00000
  H4 H 0.22904 0.22199 0.50719 1.00000
  H5 H 0.87253 0.78399 0.93012 1.00000
  H6 H 0.14613 0.21601 0.08854 1.00000
  H7 H 0.37253 0.44241 0.08854 1.00000
  H8 H 0.64613 0.55759 0.93012 1.00000
  H9 H 0.01174 0.99878 0.51052 1.00000
  H10 H 0.51174 0.00122 0.01296 1.00000
  Au1 Au 0.00706 0.00000 0.00706 1.00000
  Au2 Au 0.50706 0.50000 0.00706 1.00000
  Au3 Au 0.76042 0.69684 0.95725 1.00000
  Au4 Au 0.26042 0.30316 0.06358 1.00000
Get direct link