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BC2

Alexandria ALEX

Alex-ID: agm006148396 · Space group: C222_1 (#20)

Basic Information

Formula
BC2
Alex-ID
agm006148396
Elements
2
Sites
12
Space group
C222_1 (#20)
Crystal system
orthorhombic
Volume
76.75
ų
Cell a
5.8784
Å
Cell b
5.8784
Å
Cell c
3.6151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.09
°

Composition

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

Energy & Stability

Energy above hull
0.4121
eV/atom
Formation energy
0.3696
eV/atom
Corrected total energy
-96.0657
eV
Raw total energy
-96.0657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0696
eV
DOS at Fermi level
3.4073
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_3577_spg3

Decomposition

B4C C

Computed at

2023-08-18 11:55:15.671576

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: agm006148396).

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 agm006148396
data_agm006148396
_cell_length_a     5.87844
_cell_length_b     5.87844
_cell_length_c     3.61508
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.09165
_cell_volume       76.75259
_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 0.16755 0.83245 0.50000 1.00000
  B2 B 0.49937 0.50063 0.50000 1.00000
  B3 B 0.33397 0.66603 0.00000 1.00000
  B4 B 0.66578 0.33422 0.00000 1.00000
  C1 C 0.83983 0.68776 0.24653 1.00000
  C2 C 0.14446 0.31113 0.25000 1.00000
  C3 C 0.99350 0.47891 0.74653 1.00000
  C4 C 0.83515 0.16485 0.50000 1.00000
  C5 C 0.52109 0.00650 0.25347 1.00000
  C6 C 0.31224 0.16017 0.75347 1.00000
  C7 C 0.99818 0.00182 0.00000 1.00000
  C8 C 0.68887 0.85554 0.75000 1.00000
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