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Li(Cu5Si)2

Alexandria ALEX

Alex-ID: agm003385910 · Space group: Fmmm (#69)

Basic Information

Formula
Li(Cu5Si)2
Alex-ID
agm003385910
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
168.88
ų
Cell a
4.8653
Å
Cell b
6.4060
Å
Cell c
6.3194
Å
α angle
81.95
°
β angle
67.78
°
γ angle
67.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Cu5Si)2
Li
1.00 · 7.7%
Cu
10.00 · 76.9%
Si
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1129
eV/atom
Formation energy
0.0429
eV/atom
Corrected total energy
-53.8012
eV
Raw total energy
-53.8012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Cu15Si4 LiCu2Si Cu

Computed at

2022-02-16 14:09:54.087612

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: agm003385910).

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 agm003385910
data_agm003385910
_cell_length_a     4.86533
_cell_length_b     6.40604
_cell_length_c     6.31941
_cell_angle_alpha  81.95268
_cell_angle_beta   67.77839
_cell_angle_gamma  67.85170
_cell_volume       168.87684
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.34514 0.64989 0.65709 1.00000
  Cu2 Cu 0.65486 0.35011 0.34291 1.00000
  Cu3 Cu 0.99475 0.35017 0.65645 1.00000
  Cu4 Cu 0.00525 0.64983 0.34355 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.00000 0.50000 1.00000
  Cu7 Cu 0.28214 0.21974 0.21592 1.00000
  Cu8 Cu 0.71786 0.78026 0.78408 1.00000
  Cu9 Cu 0.50253 0.78007 0.21611 1.00000
  Cu10 Cu 0.49747 0.21993 0.78389 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
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