Navigation

HEAS Data Platform · Materials Science Database

B2C

Alexandria ALEX

Alex-ID: agm006149795 · Space group: P-3m1 (#164)

Basic Information

Formula
B2C
Alex-ID
agm006149795
Elements
2
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
95.80
ų
Cell a
2.6679
Å
Cell b
2.6679
Å
Cell c
15.5427
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2C
B
8.00 · 66.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4832
eV/atom
Formation energy
0.3982
eV/atom
Corrected total energy
-85.5364
eV
Raw total energy
-85.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1516
eV
DOS at Fermi level
1.5157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3649_spg156

Decomposition

B4C C

Computed at

2023-08-18 15:24:02.935668

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: agm006149795).

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 agm006149795
data_agm006149795
_cell_length_a     2.66786
_cell_length_b     2.66786
_cell_length_c     15.54273
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       95.80412
_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 0.33333 0.66667 0.72992 1.00000
  B2 B 0.66667 0.33333 0.79926 1.00000
  B3 B 0.00000 0.00000 0.62168 1.00000
  B4 B 0.33333 0.66667 0.20074 1.00000
  B5 B 0.66667 0.33333 0.27008 1.00000
  B6 B 0.00000 0.00000 0.37832 1.00000
  B7 B 0.33333 0.66667 0.09184 1.00000
  B8 B 0.66667 0.33333 0.90816 1.00000
  C1 C 0.33333 0.66667 0.62933 1.00000
  C2 C 0.66667 0.33333 0.37067 1.00000
  C3 C 0.00000 0.00000 0.04495 1.00000
  C4 C 0.00000 0.00000 0.95505 1.00000
Get direct link