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Li(BC)3

Alexandria ALEX

Alex-ID: agm006171984 · Space group: C2/m (#12)

Basic Information

Formula
Li(BC)3
Alex-ID
agm006171984
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.13
ų
Cell a
6.9186
Å
Cell b
6.9186
Å
Cell c
7.0400
Å
α angle
119.75
°
β angle
119.75
°
γ angle
22.91
°

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
0.2592
eV/atom
Formation energy
0.0491
eV/atom
Corrected total energy
-98.5484
eV
Raw total energy
-98.5484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0603
eV
DOS at Fermi level
1.1588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2015_spg12

Decomposition

LiB6C C LiBC

Computed at

2023-09-10 19:57:36

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: agm006171984).

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 agm006171984
data_agm006171984
_cell_length_a     6.91856
_cell_length_b     6.91856
_cell_length_c     7.03995
_cell_angle_alpha  119.74899
_cell_angle_beta   119.74898
_cell_angle_gamma  22.91165
_cell_volume       113.13304
_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 0.01282 0.01282 0.60638 1.00000
  C2 C 0.98354 0.98354 0.33373 1.00000
  C3 C 0.71287 0.71287 0.77701 1.00000
  C4 C 0.62046 0.62046 0.22299 1.00000
  C5 C 0.34979 0.34979 0.66627 1.00000
  C6 C 0.32051 0.32051 0.39362 1.00000
  B1 B 0.87856 0.87856 0.37681 1.00000
  B2 B 0.15117 0.15117 0.73030 1.00000
  B3 B 0.52911 0.52911 0.28950 1.00000
  B4 B 0.80422 0.80422 0.71050 1.00000
  B5 B 0.18217 0.18217 0.26970 1.00000
  B6 B 0.45477 0.45477 0.62319 1.00000
  Li1 Li 0.32372 0.32372 0.05153 1.00000
  Li2 Li 0.00961 0.00961 0.94847 1.00000
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