Navigation

HEAS Data Platform · Materials Science Database

Li2H4Au

Alexandria ALEX

Alex-ID: agm007286151 · Space group: Cmcm (#63)

Basic Information

Formula
Li2H4Au
Alex-ID
agm007286151
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
140.59
ų
Cell a
5.5242
Å
Cell b
5.5242
Å
Cell c
4.6746
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H4Au
Li
4.00 · 28.6%
H
8.00 · 57.1%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1331
eV/atom
Formation energy
-0.1828
eV/atom
Corrected total energy
-42.6878
eV
Raw total energy
-42.6878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1266
eV
DOS at Fermi level
1.4248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_343_spg63

Decomposition

LiH9 LiH2Au LiH

Computed at

2024-02-09 08:11:21

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: agm007286151).

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 agm007286151
data_agm007286151
_cell_length_a     5.52416
_cell_length_b     5.52416
_cell_length_c     4.67459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.74204
_cell_volume       140.59402
_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 0.06122 0.35935 0.75000 1.00000
  Li2 Li 0.93878 0.64065 0.25000 1.00000
  Li3 Li 0.35935 0.06122 0.25000 1.00000
  Li4 Li 0.64065 0.93878 0.75000 1.00000
  H1 H 0.26390 0.73610 0.04881 1.00000
  H2 H 0.87380 0.65712 0.75000 1.00000
  H3 H 0.12620 0.34288 0.25000 1.00000
  H4 H 0.26390 0.73610 0.45119 1.00000
  H5 H 0.65712 0.87380 0.25000 1.00000
  H6 H 0.73610 0.26390 0.54881 1.00000
  H7 H 0.73610 0.26390 0.95119 1.00000
  H8 H 0.34288 0.12620 0.75000 1.00000
  Au1 Au 0.13224 0.86776 0.75000 1.00000
  Au2 Au 0.86776 0.13224 0.25000 1.00000
Get direct link