Navigation

HEAS Data Platform · Materials Science Database

BC3

Alexandria ALEX

Alex-ID: agm006149155 · Space group: P1 (#1)

Basic Information

Formula
BC3
Alex-ID
agm006149155
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
74.49
ų
Cell a
4.5095
Å
Cell b
4.5176
Å
Cell c
4.5224
Å
α angle
100.53
°
β angle
100.41
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC3
B
3.00 · 25.0%
C
9.00 · 75.0%

Energy & Stability

Energy above hull
0.3553
eV/atom
Formation energy
0.3234
eV/atom
Corrected total energy
-99.1662
eV
Raw total energy
-99.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_2101_spg8

Decomposition

B4C C

Computed at

2023-08-18 12:06:15.405050

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: agm006149155).

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 agm006149155
data_agm006149155
_cell_length_a     4.50946
_cell_length_b     4.51756
_cell_length_c     4.52238
_cell_angle_alpha  100.53266
_cell_angle_beta   100.40750
_cell_angle_gamma  119.82221
_cell_volume       74.49286
_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 0.17076 0.83627 0.49872 1.00000
  B2 B 0.32681 0.66089 0.01041 1.00000
  B3 B 0.82404 0.15671 0.50306 1.00000
  C1 C 0.02636 0.70578 0.11594 1.00000
  C2 C 0.50353 0.49870 0.50069 1.00000
  C3 C 0.37622 0.36391 0.12925 1.00000
  C4 C 0.22612 0.54787 0.61420 1.00000
  C5 C 0.72261 0.05859 0.11093 1.00000
  C6 C 0.66577 0.33518 0.99891 1.00000
  C7 C 0.54197 0.21980 0.63493 1.00000
  C8 C 0.00107 0.99977 0.99981 1.00000
  C9 C 0.86475 0.86653 0.63315 1.00000
Get direct link