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Li(BC)3

Alexandria ALEX

Alex-ID: agm006171963 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Li(BC)3
Alex-ID
agm006171963
Elements
3
Sites
14
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
141.98
ų
Cell a
6.8929
Å
Cell b
6.8929
Å
Cell c
7.6792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.10
°

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
0.3541
eV/atom
Formation energy
0.1439
eV/atom
Corrected total energy
-97.2212
eV
Raw total energy
-97.2212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
3.3913
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB3C3_2011_spg36

Decomposition

LiB6C C LiBC

Computed at

2023-09-10 17:54:20

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: agm006171963).

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 agm006171963
data_agm006171963
_cell_length_a     6.89286
_cell_length_b     6.89286
_cell_length_c     7.67916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.09817
_cell_volume       141.98203
_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 0.90554 0.09446 0.24389 1.00000
  C2 C 0.42654 0.57346 0.79212 1.00000
  C3 C 0.57424 0.42576 0.21678 1.00000
  C4 C 0.09242 0.90758 0.71678 1.00000
  C5 C 0.24012 0.75988 0.29212 1.00000
  C6 C 0.76112 0.23888 0.74389 1.00000
  B1 B 0.87647 0.12353 0.79178 1.00000
  B2 B 0.45719 0.54281 0.23410 1.00000
  B3 B 0.53857 0.46143 0.72736 1.00000
  B4 B 0.12810 0.87190 0.22736 1.00000
  B5 B 0.20948 0.79052 0.73410 1.00000
  B6 B 0.79020 0.20980 0.29178 1.00000
  Li1 Li 0.01235 0.98765 0.99398 1.00000
  Li2 Li 0.65432 0.34568 0.49398 1.00000
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