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Li3(BC)8

Alexandria ALEX

Alex-ID: agm006172292 · Space group: C2/m (#12)

Basic Information

Formula
Li3(BC)8
Alex-ID
agm006172292
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.20
ų
Cell a
8.7035
Å
Cell b
7.8917
Å
Cell c
5.3175
Å
α angle
79.82
°
β angle
63.19
°
γ angle
36.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(BC)8
C
8.00 · 42.1%
B
8.00 · 42.1%
Li
3.00 · 15.8%

Energy & Stability

Energy above hull
0.3089
eV/atom
Formation energy
0.0851
eV/atom
Corrected total energy
-131.3355
eV
Raw total energy
-131.3355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2116
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B8C8_53_spg12

Decomposition

LiB6C C LiBC

Computed at

2023-09-10 11:45:26

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: agm006172292).

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 agm006172292
data_agm006172292
_cell_length_a     8.70346
_cell_length_b     7.89172
_cell_length_c     5.31750
_cell_angle_alpha  79.82336
_cell_angle_beta   63.19103
_cell_angle_gamma  36.96907
_cell_volume       184.20377
_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 0.21938 0.51389 0.48624 1.00000
  C2 C 0.26091 0.96668 0.53332 1.00000
  C3 C 0.23909 0.53332 0.96668 1.00000
  C4 C 0.28062 0.98611 0.01375 1.00000
  C5 C 0.73993 0.03477 0.46523 1.00000
  C6 C 0.78049 0.48625 0.51389 1.00000
  C7 C 0.71951 0.01375 0.98611 1.00000
  C8 C 0.76007 0.46523 0.03477 1.00000
  B1 B 0.93117 0.29713 0.70219 1.00000
  B2 B 0.54849 0.18386 0.31614 1.00000
  B3 B 0.95151 0.31614 0.18386 1.00000
  B4 B 0.56883 0.20287 0.79781 1.00000
  B5 B 0.45047 0.81748 0.68252 1.00000
  B6 B 0.06951 0.70219 0.29713 1.00000
  B7 B 0.43049 0.79781 0.20287 1.00000
  B8 B 0.04953 0.68252 0.81748 1.00000
  Li1 Li 0.50164 0.49836 0.49836 1.00000
  Li2 Li 0.99836 0.00164 0.00164 1.00000
  Li3 Li 0.75000 0.75000 0.75000 1.00000
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