Navigation

HEAS Data Platform · Materials Science Database

LiC2

Alexandria ALEX

Alex-ID: agm005512759 · Space group: I4_1/amd (#141)

Basic Information

Formula
LiC2
Alex-ID
agm005512759
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
93.15
ų
Cell a
14.2416
Å
Cell b
14.2416
Å
Cell c
14.2416
Å
α angle
169.65
°
β angle
169.65
°
γ angle
14.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiC2
C
8.00 · 66.7%
Li
4.00 · 33.3%

Energy & Stability

Energy above hull
1.0028
eV/atom
Formation energy
0.9951
eV/atom
Corrected total energy
-69.5050
eV
Raw total energy
-69.5050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
1.9014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_405_spg141

Decomposition

LiC6 Li

Computed at

2023-04-12 08:36:40

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: agm005512759).

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 agm005512759
data_agm005512759
_cell_length_a     14.24165
_cell_length_b     14.24165
_cell_length_c     14.24165
_cell_angle_alpha  169.65474
_cell_angle_beta   169.65474
_cell_angle_gamma  14.65041
_cell_volume       93.14910
_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
  C1 C 0.75006 0.75006 0.00000 1.00000
  C2 C 0.24999 0.24999 1.00000 1.00000
  C3 C 0.50001 0.00001 0.50000 1.00000
  C4 C 0.99999 0.49999 0.50000 1.00000
  C5 C 0.61905 0.61905 1.00000 1.00000
  C6 C 0.38095 0.38095 0.00000 1.00000
  C7 C 0.36905 0.86905 0.50000 1.00000
  C8 C 0.13095 0.63095 0.50000 1.00000
  Li1 Li 0.93648 0.93648 1.00000 1.00000
  Li2 Li 0.06352 0.06352 0.00000 1.00000
  Li3 Li 0.68648 0.18648 0.50000 1.00000
  Li4 Li 0.81352 0.31352 0.50000 1.00000
Get direct link