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Li(BC)3

Alexandria ALEX

Alex-ID: agm006171981 · Space group: C2/m (#12)

Basic Information

Formula
Li(BC)3
Alex-ID
agm006171981
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.18
ų
Cell a
7.0929
Å
Cell b
7.0929
Å
Cell c
8.5692
Å
α angle
119.71
°
β angle
119.71
°
γ angle
21.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(BC)3
C
6.00 · 42.9%
B
6.00 · 42.9%
Li
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3568
eV/atom
Formation energy
0.1466
eV/atom
Corrected total energy
-97.1830
eV
Raw total energy
-97.1830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.4651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2014_spg12

Decomposition

LiB6C C LiBC

Computed at

2023-09-10 17:47:52

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: agm006171981).

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 agm006171981
data_agm006171981
_cell_length_a     7.09291
_cell_length_b     7.09290
_cell_length_c     8.56922
_cell_angle_alpha  119.70770
_cell_angle_beta   119.70770
_cell_angle_gamma  21.96229
_cell_volume       139.18127
_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 0.02186 0.02186 0.75600 1.00000
  C2 C 0.97017 0.97017 0.21852 1.00000
  C3 C 0.69649 0.69649 0.78148 1.00000
  C4 C 0.64481 0.64481 0.24400 1.00000
  C5 C 0.34838 0.34838 0.73382 1.00000
  C6 C 0.31829 0.31829 0.26618 1.00000
  B1 B 0.87302 0.87302 0.25845 1.00000
  B2 B 0.14032 0.14032 0.78000 1.00000
  B3 B 0.52634 0.52634 0.22000 1.00000
  B4 B 0.79364 0.79364 0.74155 1.00000
  B5 B 0.20230 0.20230 0.25004 1.00000
  B6 B 0.46437 0.46437 0.74996 1.00000
  Li1 Li 0.33333 0.33333 0.00000 1.00000
  Li2 Li 0.83333 0.83333 0.50000 1.00000
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