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Li2CuH3

Alexandria ALEX

Alex-ID: agm071246796 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Li2CuH3
Alex-ID
agm071246796
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
367.02
ų
Cell a
7.1597
Å
Cell b
7.1597
Å
Cell c
7.1597
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CuH3
Li
8.00 · 33.3%
Cu
4.00 · 16.7%
H
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
-0.1577
eV/atom
Corrected total energy
-74.6131
eV
Raw total energy
-74.6131
eV

Electronic Structure

Indirect band gap
2.4909
eV
Direct band gap
2.5969
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6000_spg212

Decomposition

Li3CuH4 CuH4 Cu

Computed at

2024-08-06 20:46:57.064487

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: agm071246796).

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 agm071246796
data_agm071246796
_cell_length_a     7.15972
_cell_length_b     7.15972
_cell_length_c     7.15972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.01928
_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 0.23032 0.23032 0.23032 1.00000
  Li2 Li 0.26968 0.76968 0.73032 1.00000
  Li3 Li 0.76968 0.73032 0.26968 1.00000
  Li4 Li 0.73032 0.26968 0.76968 1.00000
  Li5 Li 0.48032 0.98032 0.51968 1.00000
  Li6 Li 0.01968 0.01968 0.01968 1.00000
  Li7 Li 0.98032 0.51968 0.48032 1.00000
  Li8 Li 0.51968 0.48032 0.98032 1.00000
  Cu1 Cu 0.62500 0.62500 0.62500 1.00000
  Cu2 Cu 0.87500 0.37500 0.12500 1.00000
  Cu3 Cu 0.37500 0.12500 0.87500 1.00000
  Cu4 Cu 0.12500 0.87500 0.37500 1.00000
  H1 H 0.12500 0.71745 0.53255 1.00000
  H2 H 0.37500 0.28255 0.03255 1.00000
  H3 H 0.87500 0.21745 0.96745 1.00000
  H4 H 0.62500 0.78255 0.46745 1.00000
  H5 H 0.53255 0.12500 0.71745 1.00000
  H6 H 0.03255 0.37500 0.28255 1.00000
  H7 H 0.96745 0.87500 0.21745 1.00000
  H8 H 0.46745 0.62500 0.78255 1.00000
  H9 H 0.71745 0.53255 0.12500 1.00000
  H10 H 0.28255 0.03255 0.37500 1.00000
  H11 H 0.21745 0.96745 0.87500 1.00000
  H12 H 0.78255 0.46745 0.62500 1.00000
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