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Li(CuSi)3

Alexandria ALEX

Alex-ID: agm005403305 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Li(CuSi)3
Alex-ID
agm005403305
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
272.70
ų
Cell a
6.4848
Å
Cell b
6.4848
Å
Cell c
6.4848
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CuSi)3
Si
6.00 · 42.9%
Cu
6.00 · 42.9%
Li
2.00 · 14.3%

Energy & Stability

Energy above hull
0.5412
eV/atom
Formation energy
0.4247
eV/atom
Corrected total energy
-55.3790
eV
Raw total energy
-55.3790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Cu15Si4 LiCu2Si Si

Computed at

2022-10-04 22:30:21

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: agm005403305).

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 agm005403305
data_agm005403305
_cell_length_a     6.48481
_cell_length_b     6.48481
_cell_length_c     6.48481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.70449
_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
  Si1 Si 0.00000 0.25000 0.50000 1.00000
  Si2 Si 0.00000 0.75000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.75000 1.00000
  Si4 Si 0.75000 0.50000 0.00000 1.00000
  Si5 Si 0.50000 0.00000 0.25000 1.00000
  Si6 Si 0.25000 0.50000 0.00000 1.00000
  Cu1 Cu 0.25000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.25000 1.00000
  Cu3 Cu 0.50000 0.75000 0.00000 1.00000
  Cu4 Cu 0.75000 0.00000 0.50000 1.00000
  Cu5 Cu 0.00000 0.50000 0.75000 1.00000
  Cu6 Cu 0.50000 0.25000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
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