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Li(BC)8

Alexandria ALEX

Alex-ID: agm006172298 · Space group: R-3m (#166)

Basic Information

Formula
Li(BC)8
Alex-ID
agm006172298
Elements
3
Sites
17
Space group
R-3m (#166)
Crystal system
trigonal
Volume
166.85
ų
Cell a
9.2418
Å
Cell b
7.5980
Å
Cell c
5.2593
Å
α angle
69.72
°
β angle
55.30
°
γ angle
34.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(BC)8
C
8.00 · 47.1%
B
8.00 · 47.1%
Li
1.00 · 5.9%

Energy & Stability

Energy above hull
0.3997
eV/atom
Formation energy
0.2697
eV/atom
Corrected total energy
-124.5388
eV
Raw total energy
-124.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8C8_11_spg166

Decomposition

LiB6C B4C C

Computed at

2023-09-12 11:13:24

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: agm006172298).

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 agm006172298
data_agm006172298
_cell_length_a     9.24175
_cell_length_b     7.59804
_cell_length_c     5.25929
_cell_angle_alpha  69.72375
_cell_angle_beta   55.29980
_cell_angle_gamma  34.68597
_cell_volume       166.84897
_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 0.17209 0.59392 0.40623 1.00000
  C2 C 0.28714 0.82467 0.67533 1.00000
  C3 C 0.21286 0.67533 0.82467 1.00000
  C4 C 0.32791 0.90607 0.09377 1.00000
  C5 C 0.67234 0.09397 0.40603 1.00000
  C6 C 0.82775 0.40623 0.59392 1.00000
  C7 C 0.67225 0.09377 0.90607 1.00000
  C8 C 0.82766 0.40603 0.09397 1.00000
  B1 B 0.97461 0.21744 0.79144 1.00000
  B2 B 0.49493 0.23934 0.26066 1.00000
  B3 B 0.00507 0.26066 0.23934 1.00000
  B4 B 0.52539 0.28256 0.70856 1.00000
  B5 B 0.48359 0.70875 0.79125 1.00000
  B6 B 0.01651 0.79144 0.21744 1.00000
  B7 B 0.48349 0.70856 0.28256 1.00000
  B8 B 0.01641 0.79125 0.70875 1.00000
  Li1 Li 0.75000 0.75000 0.75000 1.00000
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