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Li(BC)6

Alexandria ALEX

Alex-ID: agm006171998 · Space group: R-3 (#148)

Basic Information

Formula
Li(BC)6
Alex-ID
agm006171998
Elements
3
Sites
13
Space group
R-3 (#148)
Crystal system
trigonal
Volume
150.41
ų
Cell a
8.4651
Å
Cell b
8.4651
Å
Cell c
8.4651
Å
α angle
31.89
°
β angle
31.89
°
γ angle
31.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(BC)6
C
6.00 · 46.2%
B
6.00 · 46.2%
Li
1.00 · 7.7%

Energy & Stability

Energy above hull
0.5140
eV/atom
Formation energy
0.3637
eV/atom
Corrected total energy
-92.5942
eV
Raw total energy
-92.5942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2586
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB6C6_69_spg148

Decomposition

LiB6C C

Computed at

2023-09-10 20:22:58

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: agm006171998).

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 agm006171998
data_agm006171998
_cell_length_a     8.46507
_cell_length_b     8.46507
_cell_length_c     8.46507
_cell_angle_alpha  31.89239
_cell_angle_beta   31.89239
_cell_angle_gamma  31.89239
_cell_volume       150.40996
_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 0.75356 0.08571 0.42138 1.00000
  C2 C 0.91311 0.58096 0.24528 1.00000
  C3 C 0.08571 0.42138 0.75356 1.00000
  C4 C 0.24528 0.91311 0.58096 1.00000
  C5 C 0.42138 0.75356 0.08571 1.00000
  C6 C 0.58096 0.24528 0.91311 1.00000
  B1 B 0.91395 0.24899 0.57894 1.00000
  B2 B 0.75271 0.41767 0.08773 1.00000
  B3 B 0.24899 0.57893 0.91395 1.00000
  B4 B 0.08773 0.75271 0.41767 1.00000
  B5 B 0.57893 0.91395 0.24899 1.00000
  B6 B 0.41767 0.08773 0.75271 1.00000
  Li1 Li 0.83333 0.83333 0.83333 1.00000
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