Navigation

HEAS Data Platform · Materials Science Database

BC

Alexandria ALEX

Alex-ID: agm006149149 · Space group: C2/m (#12)

Basic Information

Formula
BC
Alex-ID
agm006149149
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.12
ų
Cell a
4.7197
Å
Cell b
4.7197
Å
Cell c
4.3152
Å
α angle
97.21
°
β angle
97.21
°
γ angle
119.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC
B
6.00 · 50.0%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5105
eV/atom
Formation energy
0.4467
eV/atom
Corrected total energy
-90.0473
eV
Raw total energy
-90.0473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
2.1790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3569_spg12

Decomposition

B4C C

Computed at

2023-08-18 12:34:10.224420

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: agm006149149).

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 agm006149149
data_agm006149149
_cell_length_a     4.71975
_cell_length_b     4.71975
_cell_length_c     4.31517
_cell_angle_alpha  97.20591
_cell_angle_beta   97.20591
_cell_angle_gamma  119.39204
_cell_volume       81.12270
_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 0.19910 0.87847 0.54333 1.00000
  B2 B 0.99653 0.67590 0.08167 1.00000
  B3 B 0.54513 0.53243 0.54333 1.00000
  B4 B 0.34257 0.32987 0.08167 1.00000
  B5 B 0.36989 0.70322 0.01644 1.00000
  B6 B 0.17178 0.50511 0.60856 1.00000
  C1 C 0.82792 0.16126 0.49417 1.00000
  C2 C 0.71374 0.04708 0.13083 1.00000
  C3 C 0.66350 0.31585 0.00007 1.00000
  C4 C 0.55915 0.21150 0.62493 1.00000
  C5 C 0.98252 0.99684 0.00007 1.00000
  C6 C 0.87816 0.89248 0.62493 1.00000
Get direct link