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Li6Cu2O

Alexandria ALEX

Alex-ID: agm097794867 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li6Cu2O
Alex-ID
agm097794867
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
124.25
ų
Cell a
3.9164
Å
Cell b
3.9167
Å
Cell c
8.0998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Cu2O
Li
6.00 · 66.7%
Cu
2.00 · 22.2%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.5768
eV/atom
Corrected total energy
-29.9523
eV
Raw total energy
-29.2500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
2.1113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Li4Cu3 Li2O Li

Computed at

2025-04-07 00:59:13

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: agm097794867).

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 agm097794867
data_agm097794867
_cell_length_a     3.91643
_cell_length_b     3.91669
_cell_length_c     8.09982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.24649
_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 0.72991 1.00000
  Li2 Li 0.00000 0.00000 0.27009 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Li4 Li 0.00000 0.50000 0.00000 1.00000
  Li5 Li 0.50000 0.00000 0.50000 1.00000
  Li6 Li 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.79920 1.00000
  Cu2 Cu 0.50000 0.50000 0.20080 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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