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BC2

Alexandria ALEX

Alex-ID: agm006147657 · Space group: Cm (#8)

Basic Information

Formula
BC2
Alex-ID
agm006147657
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.58
ų
Cell a
7.0762
Å
Cell b
7.0268
Å
Cell c
7.0268
Å
α angle
158.99
°
β angle
142.24
°
γ angle
43.57
°

Composition

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

Energy & Stability

Energy above hull
0.4549
eV/atom
Formation energy
0.4124
eV/atom
Corrected total energy
-95.5517
eV
Raw total energy
-95.5517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0302
eV
DOS at Fermi level
2.0254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3538_spg8

Decomposition

B4C C

Computed at

2023-08-18 11:56:33.928048

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: agm006147657).

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 agm006147657
data_agm006147657
_cell_length_a     7.07624
_cell_length_b     7.02680
_cell_length_c     7.02680
_cell_angle_alpha  158.98562
_cell_angle_beta   142.23957
_cell_angle_gamma  43.56996
_cell_volume       76.58090
_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 0.65912 0.28942 0.36970 1.00000
  B2 B 0.48436 0.15914 0.32522 1.00000
  B3 B 0.48238 0.83983 0.64255 1.00000
  B4 B 0.99353 0.66945 0.32409 1.00000
  C1 C 0.02145 0.34076 0.68069 1.00000
  C2 C 0.11727 0.11612 0.00115 1.00000
  C3 C 0.00006 0.00001 0.00006 1.00000
  C4 C 0.63025 0.96247 0.66778 1.00000
  C5 C 0.11384 0.79453 0.31931 1.00000
  C6 C 0.61765 0.61812 0.99953 1.00000
  C7 C 0.50142 0.50089 0.00053 1.00000
  C8 C 0.12867 0.45926 0.66941 1.00000
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