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Li3C

Alexandria ALEX

Alex-ID: agm005491242 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Li3C
Alex-ID
agm005491242
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
81.84
ų
Cell a
5.0498
Å
Cell b
5.0498
Å
Cell c
3.7060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3C
Li
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5490
eV/atom
Formation energy
0.5461
eV/atom
Corrected total energy
-25.5616
eV
Raw total energy
-25.5616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9580
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

LiC6 Li

Computed at

2023-03-19 00:46:51.510109

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: agm005491242).

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 agm005491242
data_agm005491242
_cell_length_a     5.04978
_cell_length_b     5.04978
_cell_length_c     3.70604
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       81.84387
_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 0.81298 0.62596 0.25000 1.00000
  Li2 Li 0.37404 0.18702 0.25000 1.00000
  Li3 Li 0.81298 0.18702 0.25000 1.00000
  Li4 Li 0.18702 0.37404 0.75000 1.00000
  Li5 Li 0.62596 0.81298 0.75000 1.00000
  Li6 Li 0.18702 0.81298 0.75000 1.00000
  C1 C 0.33333 0.66667 0.25000 1.00000
  C2 C 0.66667 0.33333 0.75000 1.00000
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