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Li2CuH3

Alexandria ALEX

Alex-ID: agm003418138 · Space group: C2/c (#15)

Basic Information

Formula
Li2CuH3
Alex-ID
agm003418138
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
105.51
ų
Cell a
5.2713
Å
Cell b
5.2897
Å
Cell c
5.2572
Å
α angle
118.70
°
β angle
120.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CuH3
Li
4.00 · 33.3%
Cu
2.00 · 16.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.2935
eV/atom
Corrected total energy
-38.9356
eV
Raw total energy
-38.9356
eV

Electronic Structure

Indirect band gap
0.8607
eV
Direct band gap
0.8607
eV
DOS at Fermi level
-0.0073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_345_spg9

Decomposition

Li3CuH4 CuH4 Cu

Computed at

2022-02-13 07:41:56.466088

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: agm003418138).

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 agm003418138
data_agm003418138
_cell_length_a     5.27127
_cell_length_b     5.28971
_cell_length_c     5.25722
_cell_angle_alpha  118.69919
_cell_angle_beta   120.08849
_cell_angle_gamma  90.00000
_cell_volume       105.50988
_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 0.75311 0.59499 0.33914 1.00000
  Li2 Li 0.58603 0.09499 0.33914 1.00000
  Li3 Li 0.41397 0.90501 0.66086 1.00000
  Li4 Li 0.24689 0.40501 0.66086 1.00000
  Cu1 Cu 0.92184 0.75000 1.00000 1.00000
  Cu2 Cu 0.07816 0.25000 0.00000 1.00000
  H1 H 0.39022 0.25000 0.00000 1.00000
  H2 H 0.60978 0.75000 1.00000 1.00000
  H3 H 0.23225 0.04070 0.32573 1.00000
  H4 H 0.90652 0.45930 0.67427 1.00000
  H5 H 0.09348 0.54070 0.32573 1.00000
  H6 H 0.76775 0.95930 0.67427 1.00000
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