Navigation

HEAS Data Platform · Materials Science Database

BC2

Alexandria ALEX

Alex-ID: agm006149883 · Space group: Cm (#8)

Basic Information

Formula
BC2
Alex-ID
agm006149883
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
75.60
ų
Cell a
4.4064
Å
Cell b
4.4064
Å
Cell c
8.0196
Å
α angle
117.42
°
β angle
117.42
°
γ angle
33.63
°

Composition

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

Energy & Stability

Energy above hull
0.3579
eV/atom
Formation energy
0.3154
eV/atom
Corrected total energy
-96.7160
eV
Raw total energy
-96.7160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1106
eV
DOS at Fermi level
1.4961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3661_spg8

Decomposition

B4C C

Computed at

2023-08-18 12:02:39.657574

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: agm006149883).

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 agm006149883
data_agm006149883
_cell_length_a     4.40642
_cell_length_b     4.40642
_cell_length_c     8.01958
_cell_angle_alpha  117.41520
_cell_angle_beta   117.41520
_cell_angle_gamma  33.62853
_cell_volume       75.60360
_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 0.65230 0.65230 0.31807 1.00000
  B2 B 0.48328 0.48328 0.40082 1.00000
  B3 B 0.35528 0.35528 0.15391 1.00000
  B4 B 0.50583 0.50583 0.86280 1.00000
  C1 C 0.17864 0.17864 0.20349 1.00000
  C2 C 0.01779 0.01779 0.00852 1.00000
  C3 C 0.84705 0.84705 0.02136 1.00000
  C4 C 0.67765 0.67765 0.82975 1.00000
  C5 C 0.32115 0.32115 0.66575 1.00000
  C6 C 0.16336 0.16336 0.71143 1.00000
  C7 C 0.98374 0.98374 0.52282 1.00000
  C8 C 0.81393 0.81393 0.55128 1.00000
Get direct link