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LiCu7H6

Alexandria ALEX

Alex-ID: agm006567017 · Space group: P1 (#1)

Basic Information

Formula
LiCu7H6
Alex-ID
agm006567017
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.31
ų
Cell a
4.5754
Å
Cell b
4.8470
Å
Cell c
5.5268
Å
α angle
109.16
°
β angle
88.23
°
γ angle
103.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu7H6
Li
1.00 · 7.1%
Cu
7.00 · 50.0%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
0.0776
eV/atom
Corrected total energy
-49.3852
eV
Raw total energy
-49.3852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1256
eV
DOS at Fermi level
1.2445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C7_67_spg1

Decomposition

Li3CuH4 CuH4 Cu

Computed at

2025-05-27 02:58:22

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: agm006567017).

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 agm006567017
data_agm006567017
_cell_length_a     4.57545
_cell_length_b     4.84697
_cell_length_c     5.52676
_cell_angle_alpha  109.15596
_cell_angle_beta   88.22735
_cell_angle_gamma  103.76039
_cell_volume       112.30937
_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 0.97520 0.91822 0.94902 1.00000
  Cu1 Cu 0.46355 0.91658 0.19715 1.00000
  Cu2 Cu 0.70600 0.39551 0.57470 1.00000
  Cu3 Cu 0.22434 0.40790 0.82679 1.00000
  Cu4 Cu 0.71000 0.39507 0.07274 1.00000
  Cu5 Cu 0.98247 0.91480 0.45089 1.00000
  Cu6 Cu 0.22583 0.39863 0.32686 1.00000
  Cu7 Cu 0.46100 0.91776 0.69285 1.00000
  H1 H 0.84247 0.18119 0.75770 1.00000
  H2 H 0.59360 0.69700 0.36639 1.00000
  H3 H 0.83605 0.18726 0.25738 1.00000
  H4 H 0.07810 0.66634 0.61392 1.00000
  H5 H 0.54791 0.71059 0.87708 1.00000
  H6 H 0.08243 0.65765 0.12997 1.00000
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