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Li(BC)6

Alexandria ALEX

Alex-ID: agm006171964 · Space group: C2/m (#12)

Basic Information

Formula
Li(BC)6
Alex-ID
agm006171964
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.44
ų
Cell a
6.9814
Å
Cell b
6.9814
Å
Cell c
6.6461
Å
α angle
83.85
°
β angle
96.15
°
γ angle
157.65
°

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
0.3150
eV/atom
Formation energy
0.1647
eV/atom
Corrected total energy
-95.1809
eV
Raw total energy
-95.1809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_66_spg12

Decomposition

LiB6C C

Computed at

2023-09-10 22:08:50

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: agm006171964).

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 agm006171964
data_agm006171964
_cell_length_a     6.98143
_cell_length_b     6.98143
_cell_length_c     6.64613
_cell_angle_alpha  83.85065
_cell_angle_beta   96.14935
_cell_angle_gamma  157.65132
_cell_volume       122.43722
_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 0.85531 0.14469 0.10480 1.00000
  C2 C 0.47803 0.52197 0.89520 1.00000
  C3 C 0.53600 0.46400 0.13267 1.00000
  C4 C 0.12737 0.87263 0.75149 1.00000
  C5 C 0.20597 0.79403 0.24851 1.00000
  C6 C 0.79733 0.20267 0.86733 1.00000
  B1 B 0.91085 0.08915 0.87900 1.00000
  B2 B 0.42249 0.57751 0.12100 1.00000
  B3 B 0.57622 0.42378 0.78746 1.00000
  B4 B 0.09604 0.90396 0.17804 1.00000
  B5 B 0.23729 0.76271 0.82196 1.00000
  B6 B 0.75711 0.24289 0.21254 1.00000
  Li1 Li 0.66667 0.33333 0.50000 1.00000
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