Navigation

HEAS Data Platform · Materials Science Database

LiCuH2

Alexandria ALEX

Alex-ID: agm074631337 · Space group: P3_112 (#151)

Basic Information

Formula
LiCuH2
Alex-ID
agm074631337
Elements
3
Sites
12
Space group
P3_112 (#151)
Crystal system
trigonal
Volume
94.77
ų
Cell a
2.7760
Å
Cell b
2.7760
Å
Cell c
14.2010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuH2
Li
3.00 · 25.0%
Cu
3.00 · 25.0%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-0.0895
eV/atom
Corrected total energy
-38.7332
eV
Raw total energy
-38.7332
eV

Electronic Structure

Indirect band gap
0.5630
eV
Direct band gap
0.5630
eV
DOS at Fermi level
-0.0733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7614_spg166

Decomposition

Li3CuH4 CuH4 Cu

Computed at

2025-05-26 19:28:06

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: agm074631337).

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 agm074631337
data_agm074631337
_cell_length_a     2.77596
_cell_length_b     2.77596
_cell_length_c     14.20102
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       94.77104
_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 0.44502 0.89004 0.66667 1.00000
  Li2 Li 0.10996 0.55498 0.00000 1.00000
  Li3 Li 0.44502 0.55498 0.33333 1.00000
  Cu1 Cu 0.95737 0.91475 0.16667 1.00000
  Cu2 Cu 0.08525 0.04263 0.50000 1.00000
  Cu3 Cu 0.95737 0.04263 0.83333 1.00000
  H1 H 0.67719 0.53847 0.57963 1.00000
  H2 H 0.46153 0.13872 0.91296 1.00000
  H3 H 0.86128 0.32281 0.24630 1.00000
  H4 H 0.86128 0.53847 0.75370 1.00000
  H5 H 0.46153 0.32281 0.08704 1.00000
  H6 H 0.67719 0.13872 0.42037 1.00000
Get direct link