Navigation

HEAS Data Platform · Materials Science Database

B3C2

Alexandria ALEX

Alex-ID: agm006147409 · Space group: Imm2 (#44)

Basic Information

Formula
B3C2
Alex-ID
agm006147409
Elements
2
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
81.13
ų
Cell a
7.5831
Å
Cell b
7.5831
Å
Cell c
7.5831
Å
α angle
159.41
°
β angle
148.01
°
γ angle
38.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3C2
B
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4439
eV/atom
Formation energy
0.3674
eV/atom
Corrected total energy
-73.2863
eV
Raw total energy
-73.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0764
eV
DOS at Fermi level
1.8090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1118_spg8

Decomposition

B4C C

Computed at

2023-08-18 16:03:49.245149

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: agm006147409).

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 agm006147409
data_agm006147409
_cell_length_a     7.58313
_cell_length_b     7.58313
_cell_length_c     7.58313
_cell_angle_alpha  159.41120
_cell_angle_beta   148.00850
_cell_angle_gamma  38.34818
_cell_volume       81.13039
_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 0.09919 0.00000 0.09919 1.00000
  B2 B 0.82285 0.50000 0.32285 1.00000
  B3 B 0.57401 0.76421 0.80980 1.00000
  B4 B 0.62901 0.60576 0.02326 1.00000
  B5 B 0.41750 0.39424 0.02326 1.00000
  B6 B 0.04558 0.23579 0.80980 1.00000
  C1 C 0.43458 0.28918 0.14540 1.00000
  C2 C 0.49184 0.05631 0.43552 1.00000
  C3 C 0.37921 0.94369 0.43552 1.00000
  C4 C 0.85622 0.71082 0.14540 1.00000
Get direct link