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BC2

Alexandria ALEX

Alex-ID: agm006149147 · Space group: P-1 (#2)

Basic Information

Formula
BC2
Alex-ID
agm006149147
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
75.68
ų
Cell a
4.6602
Å
Cell b
4.5531
Å
Cell c
4.3632
Å
α angle
102.63
°
β angle
94.31
°
γ angle
120.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC2
B
4.00 · 33.3%
C
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3930
eV/atom
Formation energy
0.3505
eV/atom
Corrected total energy
-96.2952
eV
Raw total energy
-96.2952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1419
eV
DOS at Fermi level
1.8140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3632_spg8

Decomposition

B4C C

Computed at

2023-08-18 16:04:42.667749

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: agm006149147).

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 agm006149147
data_agm006149147
_cell_length_a     4.66025
_cell_length_b     4.55306
_cell_length_c     4.36317
_cell_angle_alpha  102.63290
_cell_angle_beta   94.30976
_cell_angle_gamma  120.75375
_cell_volume       75.67972
_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
  B1 B 0.03164 0.69936 0.09390 1.00000
  B2 B 0.51003 0.50897 0.53110 1.00000
  B3 B 0.38785 0.65669 0.98867 1.00000
  B4 B 0.15382 0.55165 0.63633 1.00000
  C1 C 0.16084 0.84722 0.48605 1.00000
  C2 C 0.38083 0.36111 0.13895 1.00000
  C3 C 0.80791 0.15278 0.49314 1.00000
  C4 C 0.73376 0.05555 0.13186 1.00000
  C5 C 0.64933 0.31103 0.99885 1.00000
  C6 C 0.53693 0.18696 0.63322 1.00000
  C7 C 0.00474 0.02137 0.99178 1.00000
  C8 C 0.89234 0.89731 0.62615 1.00000
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