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LiCu2H5Au

Alexandria ALEX

Alex-ID: agm007141308 · Space group: P1 (#1)

Basic Information

Formula
LiCu2H5Au
Alex-ID
agm007141308
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.14
ų
Cell a
4.6240
Å
Cell b
4.7193
Å
Cell c
5.5696
Å
α angle
105.92
°
β angle
121.47
°
γ angle
98.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2H5Au
Li
1.00 · 11.1%
Cu
2.00 · 22.2%
H
5.00 · 55.6%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-29.7040
eV
Raw total energy
-29.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7334
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_365_spg71

Decomposition

LiH2Au CuH4 Cu

Computed at

2025-04-28 17:03:15

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: agm007141308).

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 agm007141308
data_agm007141308
_cell_length_a     4.62399
_cell_length_b     4.71929
_cell_length_c     5.56964
_cell_angle_alpha  105.92466
_cell_angle_beta   121.47462
_cell_angle_gamma  98.56804
_cell_volume       93.13724
_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 0.54527 0.43962 0.50467 1.00000
  Cu1 Cu 0.10983 0.75876 0.11351 1.00000
  Cu2 Cu 0.88253 0.19437 0.97967 1.00000
  H1 H 0.44468 0.20652 0.73876 1.00000
  H2 H 0.53273 0.99771 0.22969 1.00000
  H3 H 0.03229 0.40932 0.82853 1.00000
  H4 H 0.08113 0.53811 0.28816 1.00000
  H5 H 0.88310 0.85179 0.82207 1.00000
  Au1 Au 0.98842 0.10381 0.49493 1.00000
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