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Li6CuH8

Alexandria ALEX

Alex-ID: agm007350161 · Space group: Fm-3m (#225)

Basic Information

Formula
Li6CuH8
Alex-ID
agm007350161
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
123.38
ų
Cell a
5.5879
Å
Cell b
5.5879
Å
Cell c
5.5879
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6CuH8
Li
6.00 · 40.0%
Cu
1.00 · 6.7%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.3154
eV/atom
Corrected total energy
-46.2912
eV
Raw total energy
-46.2912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1535
Total magnetisation
0.5980
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

Li3CuH4 CuH4 LiH

Computed at

2024-08-08 00:07:05.134753

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: agm007350161).

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 agm007350161
data_agm007350161
_cell_length_a     5.58792
_cell_length_b     5.58792
_cell_length_c     5.58792
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       123.37732
_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
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.50000 0.00000 0.50000 1.00000
  Li5 Li 0.00000 0.50000 0.50000 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.25000 0.25000 0.25000 1.00000
  H2 H 0.75000 0.75000 0.75000 1.00000
  H3 H 0.72239 0.72239 0.27761 1.00000
  H4 H 0.27761 0.27761 0.72239 1.00000
  H5 H 0.72239 0.27761 0.72239 1.00000
  H6 H 0.27761 0.72239 0.27761 1.00000
  H7 H 0.72239 0.27761 0.27761 1.00000
  H8 H 0.27761 0.72239 0.72239 1.00000
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