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Li2Cu6Si

Alexandria ALEX

Alex-ID: agm005677547 · Space group: C2/c (#15)

Basic Information

Formula
Li2Cu6Si
Alex-ID
agm005677547
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.61
ų
Cell a
4.7451
Å
Cell b
6.9392
Å
Cell c
6.9392
Å
α angle
95.13
°
β angle
86.44
°
γ angle
86.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cu6Si
Li
4.00 · 22.2%
Cu
12.00 · 66.7%
Si
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
0.0658
eV/atom
Corrected total energy
-67.2361
eV
Raw total energy
-67.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0486
eV
DOS at Fermi level
5.2046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_953_spg15

Decomposition

Li2CuSi Cu

Computed at

2023-07-08 12:43:01.073486

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: agm005677547).

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 agm005677547
data_agm005677547
_cell_length_a     4.74508
_cell_length_b     6.93923
_cell_length_c     6.93923
_cell_angle_alpha  95.12913
_cell_angle_beta   86.44280
_cell_angle_gamma  86.44270
_cell_volume       226.61061
_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 0.12322 0.61643 0.65280 1.00000
  Li2 Li 0.37678 0.34720 0.38357 1.00000
  Li3 Li 0.87678 0.38357 0.34720 1.00000
  Li4 Li 0.62322 0.65280 0.61643 1.00000
  Cu1 Cu 0.49347 0.68974 0.28431 1.00000
  Cu2 Cu 0.00653 0.71569 0.31026 1.00000
  Cu3 Cu 0.50653 0.31026 0.71569 1.00000
  Cu4 Cu 0.99347 0.28431 0.68974 1.00000
  Cu5 Cu 0.74095 0.04317 0.42983 1.00000
  Cu6 Cu 0.75905 0.57017 0.95683 1.00000
  Cu7 Cu 0.25905 0.95683 0.57017 1.00000
  Cu8 Cu 0.24095 0.42983 0.04317 1.00000
  Cu9 Cu 0.27485 0.77157 0.95638 1.00000
  Cu10 Cu 0.22515 0.04362 0.22843 1.00000
  Cu11 Cu 0.72515 0.22843 0.04362 1.00000
  Cu12 Cu 0.77485 0.95638 0.77157 1.00000
  Si1 Si 0.25000 0.10092 0.89908 1.00000
  Si2 Si 0.75000 0.89908 0.10092 1.00000
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