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LiCu5H6

Alexandria ALEX

Alex-ID: agm006564526 · Space group: C2/m (#12)

Basic Information

Formula
LiCu5H6
Alex-ID
agm006564526
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.67
ų
Cell a
4.7538
Å
Cell b
4.7538
Å
Cell c
4.7493
Å
α angle
80.64
°
β angle
80.64
°
γ angle
120.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu5H6
Li
1.00 · 8.3%
Cu
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
0.0932
eV/atom
Corrected total energy
-41.0331
eV
Raw total energy
-41.0331
eV

Electronic Structure

Indirect band gap
0.3068
eV
Direct band gap
0.3604
eV
DOS at Fermi level
0.5271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Li3CuH4 CuH4 Cu

Computed at

2024-08-14 04:28:22.448946

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: agm006564526).

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 agm006564526
data_agm006564526
_cell_length_a     4.75383
_cell_length_b     4.75383
_cell_length_c     4.74932
_cell_angle_alpha  80.63913
_cell_angle_beta   80.63913
_cell_angle_gamma  120.21508
_cell_volume       87.66921
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.16294 0.83706 0.00000 1.00000
  Cu2 Cu 0.33154 0.66846 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.66846 0.33154 0.50000 1.00000
  Cu5 Cu 0.83706 0.16294 0.00000 1.00000
  H1 H 0.57425 0.91618 0.75137 1.00000
  H2 H 0.08382 0.42575 0.24863 1.00000
  H3 H 0.74254 0.74254 0.24447 1.00000
  H4 H 0.25746 0.25746 0.75553 1.00000
  H5 H 0.91618 0.57425 0.75137 1.00000
  H6 H 0.42575 0.08382 0.24863 1.00000
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