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Li7La3Cu2

Alexandria ALEX

Alex-ID: agm101490802 · Space group: R-3m (#166)

Basic Information

Formula
Li7La3Cu2
Alex-ID
agm101490802
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
261.06
ų
Cell a
9.9196
Å
Cell b
9.9196
Å
Cell c
9.9196
Å
α angle
33.24
°
β angle
33.24
°
γ angle
33.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li7La3Cu2
Li
7.00 · 58.3%
La
3.00 · 25.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
0.0536
eV/atom
Corrected total energy
-35.8560
eV
Raw total energy
-35.8560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
8.2775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_69_spg12

Decomposition

LaCu Li La

Computed at

2025-05-16 23:07:40

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: agm101490802).

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 agm101490802
data_agm101490802
_cell_length_a     9.91963
_cell_length_b     9.91963
_cell_length_c     9.91963
_cell_angle_alpha  33.23747
_cell_angle_beta   33.23747
_cell_angle_gamma  33.23747
_cell_volume       261.05832
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.42796 0.42796 0.92194 1.00000
  Li3 Li 0.92194 0.42796 0.42796 1.00000
  Li4 Li 0.42796 0.92194 0.42796 1.00000
  Li5 Li 0.57204 0.57204 0.07806 1.00000
  Li6 Li 0.57204 0.07806 0.57204 1.00000
  Li7 Li 0.07806 0.57204 0.57204 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.84884 0.84884 0.84884 1.00000
  La3 La 0.15116 0.15116 0.15116 1.00000
  Cu1 Cu 0.66731 0.66731 0.66731 1.00000
  Cu2 Cu 0.33269 0.33269 0.33269 1.00000
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