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Li2H5Au2

Alexandria ALEX

Alex-ID: agm007183117 · Space group: P-1 (#2)

Basic Information

Formula
Li2H5Au2
Alex-ID
agm007183117
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
90.22
ų
Cell a
3.3329
Å
Cell b
5.0338
Å
Cell c
6.0434
Å
α angle
116.90
°
β angle
91.92
°
γ angle
92.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2H5Au2
Li
2.00 · 22.2%
H
5.00 · 55.6%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.2208
eV/atom
Corrected total energy
-28.5681
eV
Raw total energy
-28.5681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_137_spg6

Decomposition

LiH9 LiH2Au H6Au

Computed at

2024-01-27 18:01:45.267437

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: agm007183117).

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 agm007183117
data_agm007183117
_cell_length_a     3.33289
_cell_length_b     5.03380
_cell_length_c     6.04335
_cell_angle_alpha  116.90196
_cell_angle_beta   91.91933
_cell_angle_gamma  92.05515
_cell_volume       90.21889
_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 0.89847 0.22770 0.76576 1.00000
  Li2 Li 0.43484 0.77231 0.23425 1.00000
  H1 H 0.94718 0.04858 0.39611 1.00000
  H2 H 0.38615 0.95142 0.60390 1.00000
  H3 H 0.40766 0.47749 0.84672 1.00000
  H4 H 0.92566 0.52251 0.15328 1.00000
  H5 H 0.66670 0.99999 0.99999 1.00000
  Au1 Au 0.92814 0.28765 0.27829 1.00000
  Au2 Au 0.40519 0.71235 0.72171 1.00000
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