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BC2

Alexandria ALEX

Alex-ID: agm006149232 · Space group: P1 (#1)

Basic Information

Formula
BC2
Alex-ID
agm006149232
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
76.90
ų
Cell a
4.5107
Å
Cell b
4.5563
Å
Cell c
4.6339
Å
α angle
100.62
°
β angle
101.16
°
γ angle
119.43
°

Composition

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

Energy & Stability

Energy above hull
0.4397
eV/atom
Formation energy
0.3972
eV/atom
Corrected total energy
-95.7344
eV
Raw total energy
-95.7344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2342
eV
DOS at Fermi level
2.6681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3632_spg8

Decomposition

B4C C

Computed at

2023-08-18 11:59:55.115559

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: agm006149232).

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 agm006149232
data_agm006149232
_cell_length_a     4.51073
_cell_length_b     4.55625
_cell_length_c     4.63389
_cell_angle_alpha  100.61917
_cell_angle_beta   101.15936
_cell_angle_gamma  119.43360
_cell_volume       76.90215
_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 0.06069 0.75025 0.15472 1.00000
  B2 B 0.34229 0.64834 0.98471 1.00000
  B3 B 0.82940 0.16294 0.50473 1.00000
  B4 B 0.63685 0.29895 0.98250 1.00000
  C1 C 0.16108 0.83078 0.51703 1.00000
  C2 C 0.49921 0.50025 0.49963 1.00000
  C3 C 0.36852 0.37328 0.13809 1.00000
  C4 C 0.21917 0.55242 0.61235 1.00000
  C5 C 0.72302 0.04415 0.11748 1.00000
  C6 C 0.53563 0.21366 0.61449 1.00000
  C7 C 0.99925 0.00805 0.99334 1.00000
  C8 C 0.87489 0.86692 0.63093 1.00000
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