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Li(BC10)2

Alexandria ALEX

Alex-ID: agm070938243 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Li(BC10)2
Alex-ID
agm070938243
Elements
3
Sites
23
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
149.51
ų
Cell a
6.7146
Å
Cell b
6.6056
Å
Cell c
5.1903
Å
α angle
68.18
°
β angle
65.96
°
γ angle
45.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(BC10)2
Li
1.00 · 4.3%
B
2.00 · 8.7%
C
20.00 · 87.0%

Energy & Stability

Energy above hull
0.4266
eV/atom
Formation energy
0.3697
eV/atom
Corrected total energy
-191.2437
eV
Raw total energy
-191.2437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C20_2_spg69

Decomposition

LiB6C C LiBC

Computed at

2024-07-18 18:58:48.080323

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: agm070938243).

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 agm070938243
data_agm070938243
_cell_length_a     6.71458
_cell_length_b     6.60558
_cell_length_c     5.19032
_cell_angle_alpha  68.17960
_cell_angle_beta   65.96293
_cell_angle_gamma  45.85747
_cell_volume       149.50802
_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
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  B1 B 0.71383 0.71383 0.28617 1.00000
  B2 B 0.28617 0.28617 0.71383 1.00000
  C1 C 0.77485 0.47283 0.89413 1.00000
  C2 C 0.22515 0.52717 0.10587 1.00000
  C3 C 0.85820 0.89413 0.47283 1.00000
  C4 C 0.14180 0.10587 0.52717 1.00000
  C5 C 0.89413 0.85820 0.77485 1.00000
  C6 C 0.10587 0.14180 0.22515 1.00000
  C7 C 0.47283 0.77485 0.85820 1.00000
  C8 C 0.52717 0.22515 0.14180 1.00000
  C9 C 0.38189 0.01707 0.98293 1.00000
  C10 C 0.61811 0.98293 0.01707 1.00000
  C11 C 0.98293 0.61811 0.38189 1.00000
  C12 C 0.01707 0.38189 0.61811 1.00000
  C13 C 0.00619 0.99381 0.78612 1.00000
  C14 C 0.99381 0.00619 0.21388 1.00000
  C15 C 0.21388 0.78612 0.99381 1.00000
  C16 C 0.78612 0.21388 0.00619 1.00000
  C17 C 0.46208 0.89839 0.53792 1.00000
  C18 C 0.53792 0.10161 0.46208 1.00000
  C19 C 0.10161 0.53792 0.89839 1.00000
  C20 C 0.89839 0.46208 0.10161 1.00000
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