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LiH3Au

Alexandria ALEX

Alex-ID: agm007429385 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LiH3Au
Alex-ID
agm007429385
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
103.18
ų
Cell a
3.6687
Å
Cell b
4.6639
Å
Cell c
6.2975
Å
α angle
90.22
°
β angle
106.75
°
γ angle
90.04
°

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
0.0866
eV/atom
Formation energy
-0.1608
eV/atom
Corrected total energy
-31.4292
eV
Raw total energy
-31.4292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0278
eV
DOS at Fermi level
0.4204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4831_spg36

Decomposition

LiH9 LiH2Au H6Au

Computed at

2024-02-08 22:21:38

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: agm007429385).

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 agm007429385
data_agm007429385
_cell_length_a     3.66872
_cell_length_b     4.66393
_cell_length_c     6.29749
_cell_angle_alpha  90.21941
_cell_angle_beta   106.74690
_cell_angle_gamma  90.03568
_cell_volume       103.18301
_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 0.73350 0.34541 0.50807 1.00000
  Li2 Li 0.02976 0.84954 0.10150 1.00000
  H1 H 0.76696 0.82241 0.57536 1.00000
  H2 H 0.57656 0.61990 0.19643 1.00000
  H3 H 0.99680 0.32521 0.03577 1.00000
  H4 H 0.33032 0.50719 0.70396 1.00000
  H5 H 0.18728 0.11536 0.41376 1.00000
  H6 H 0.43262 0.00841 0.90686 1.00000
  Au1 Au 0.49697 0.32747 0.03602 1.00000
  Au2 Au 0.26647 0.82457 0.57448 1.00000
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