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LiC

Alexandria ALEX

Alex-ID: agm004465239 · Space group: Cmmm (#65)

Basic Information

Formula
LiC
Alex-ID
agm004465239
Elements
2
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
120.57
ų
Cell a
13.9045
Å
Cell b
2.5570
Å
Cell c
3.3912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiC
Li
6.00 · 50.0%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5864
eV/atom
Formation energy
0.5806
eV/atom
Corrected total energy
-59.8591
eV
Raw total energy
-59.8591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2315_spg65

Decomposition

LiC6 Li

Computed at

2022-05-30 08:16:02.353226

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: agm004465239).

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 agm004465239
data_agm004465239
_cell_length_a     13.90450
_cell_length_b     2.55697
_cell_length_c     3.39116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.56726
_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 0.65143 0.00000 0.00000 1.00000
  Li2 Li 0.34857 0.00000 0.00000 1.00000
  Li3 Li 0.15143 0.50000 0.00000 1.00000
  Li4 Li 0.84857 0.50000 0.00000 1.00000
  Li5 Li 0.00000 0.00000 0.50000 1.00000
  Li6 Li 0.50000 0.50000 0.50000 1.00000
  C1 C 0.76634 0.00000 0.50000 1.00000
  C2 C 0.23366 0.00000 0.50000 1.00000
  C3 C 0.26634 0.50000 0.50000 1.00000
  C4 C 0.73366 0.50000 0.50000 1.00000
  C5 C 0.50000 0.00000 0.00000 1.00000
  C6 C 0.00000 0.50000 0.00000 1.00000
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