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Li5C

Alexandria ALEX

Alex-ID: agm005483663 · Space group: C2/m (#12)

Basic Information

Formula
Li5C
Alex-ID
agm005483663
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
86.37
ų
Cell a
5.0159
Å
Cell b
5.0159
Å
Cell c
7.1675
Å
α angle
66.47
°
β angle
66.47
°
γ angle
31.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5C
Li
5.00 · 83.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3266
eV/atom
Formation energy
0.3247
eV/atom
Corrected total energy
-16.8449
eV
Raw total energy
-16.8449
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_26_spg12

Decomposition

LiC6 Li

Computed at

2023-03-21 09:57:57.811966

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: agm005483663).

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 agm005483663
data_agm005483663
_cell_length_a     5.01589
_cell_length_b     5.01589
_cell_length_c     7.16752
_cell_angle_alpha  66.47257
_cell_angle_beta   66.47257
_cell_angle_gamma  31.76654
_cell_volume       86.37297
_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 0.34606 0.34606 0.25037 1.00000
  Li2 Li 0.65394 0.65394 0.74963 1.00000
  Li3 Li 0.61814 0.61814 0.10571 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Li5 Li 0.38186 0.38186 0.89429 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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