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Li2Cu3Si

Alexandria ALEX

Alex-ID: agm005693384 · Space group: R-3m (#166)

Basic Information

Formula
Li2Cu3Si
Alex-ID
agm005693384
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
81.56
ų
Cell a
4.7510
Å
Cell b
4.7510
Å
Cell c
4.7510
Å
α angle
63.42
°
β angle
63.42
°
γ angle
63.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cu3Si
Li
2.00 · 33.3%
Cu
3.00 · 50.0%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.1732
eV/atom
Corrected total energy
-22.7697
eV
Raw total energy
-22.7697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Li2CuSi Cu

Computed at

2023-08-22 08:00:32.292860

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: agm005693384).

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 agm005693384
data_agm005693384
_cell_length_a     4.75103
_cell_length_b     4.75102
_cell_length_c     4.75102
_cell_angle_alpha  63.41640
_cell_angle_beta   63.41640
_cell_angle_gamma  63.41640
_cell_volume       81.56371
_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 0.37459 0.37459 0.37459 1.00000
  Li2 Li 0.62541 0.62541 0.62541 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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