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Li6Cu7

Alexandria ALEX

Alex-ID: agm003213428 · Space group: R-3m (#166)

Basic Information

Formula
Li6Cu7
Alex-ID
agm003213428
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.29
ų
Cell a
9.4035
Å
Cell b
9.4035
Å
Cell c
9.4035
Å
α angle
30.01
°
β angle
30.01
°
γ angle
30.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6Cu7
Cu
7.00 · 53.8%
Li
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-41.0761
eV
Raw total energy
-41.0761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7_0_spg166

Decomposition

Li6Cu7

Computed at

2021-12-14 17:57:46

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: agm003213428).

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 agm003213428
data_agm003213428
_cell_length_a     9.40346
_cell_length_b     9.40346
_cell_length_c     9.40346
_cell_angle_alpha  30.01406
_cell_angle_beta   30.01406
_cell_angle_gamma  30.01406
_cell_volume       184.29258
_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
  Cu1 Cu 0.41016 0.91106 0.41016 1.00000
  Cu2 Cu 0.91106 0.41016 0.41016 1.00000
  Cu3 Cu 0.41016 0.41016 0.91106 1.00000
  Cu4 Cu 0.58984 0.08894 0.58984 1.00000
  Cu5 Cu 0.58984 0.58984 0.08894 1.00000
  Cu6 Cu 0.08894 0.58984 0.58984 1.00000
  Cu7 Cu 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.94889 0.94889 0.94889 1.00000
  Li2 Li 0.05111 0.05111 0.05111 1.00000
  Li3 Li 0.84684 0.84684 0.84684 1.00000
  Li4 Li 0.15316 0.15316 0.15316 1.00000
  Li5 Li 0.66758 0.66758 0.66758 1.00000
  Li6 Li 0.33242 0.33242 0.33242 1.00000
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