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Li2H4Au

Alexandria ALEX

Alex-ID: agm094929804 · Space group: I-42d (#122)

Basic Information

Formula
Li2H4Au
Alex-ID
agm094929804
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
146.80
ų
Cell a
5.7847
Å
Cell b
5.7847
Å
Cell c
5.7847
Å
α angle
105.62
°
β angle
105.62
°
γ angle
117.48
°

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
0.1867
eV/atom
Formation energy
-0.1293
eV/atom
Corrected total energy
-41.9374
eV
Raw total energy
-41.9374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_88_spg122

Decomposition

LiH9 LiH2Au LiH

Computed at

2025-05-26 22:19:06

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: agm094929804).

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 agm094929804
data_agm094929804
_cell_length_a     5.78474
_cell_length_b     5.78474
_cell_length_c     5.78474
_cell_angle_alpha  105.62064
_cell_angle_beta   105.62064
_cell_angle_gamma  117.48179
_cell_volume       146.80185
_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 0.87500 0.33037 0.95537 1.00000
  Li2 Li 0.66963 0.62500 0.54463 1.00000
  Li3 Li 0.37500 0.91963 0.04463 1.00000
  Li4 Li 0.08037 0.12500 0.45537 1.00000
  H1 H 0.18549 0.46144 0.80399 1.00000
  H2 H 0.53856 0.34255 0.72405 1.00000
  H3 H 0.65745 0.38150 0.19601 1.00000
  H4 H 0.61850 0.81451 0.27595 1.00000
  H5 H 0.56451 0.86850 0.77595 1.00000
  H6 H 0.21144 0.43549 0.30399 1.00000
  H7 H 0.09255 0.78856 0.22405 1.00000
  H8 H 0.13150 0.90745 0.69601 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.25000 0.75000 0.50000 1.00000
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