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BC3

Alexandria ALEX

Alex-ID: agm006149882 · Space group: Cm (#8)

Basic Information

Formula
BC3
Alex-ID
agm006149882
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
74.42
ų
Cell a
4.5046
Å
Cell b
4.5046
Å
Cell c
7.5618
Å
α angle
114.96
°
β angle
114.96
°
γ angle
32.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC3
B
3.00 · 25.0%
C
9.00 · 75.0%

Energy & Stability

Energy above hull
0.3047
eV/atom
Formation energy
0.2728
eV/atom
Corrected total energy
-99.7733
eV
Raw total energy
-99.7733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_2126_spg8

Decomposition

B4C C

Computed at

2023-08-18 12:07:01.820386

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: agm006149882).

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 agm006149882
data_agm006149882
_cell_length_a     4.50457
_cell_length_b     4.50457
_cell_length_c     7.56177
_cell_angle_alpha  114.95842
_cell_angle_beta   114.95842
_cell_angle_gamma  32.68554
_cell_volume       74.41957
_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 0.65772 0.65772 0.33449 1.00000
  B2 B 0.33364 0.33364 0.17371 1.00000
  B3 B 0.50633 0.50633 0.86893 1.00000
  C1 C 0.49723 0.49723 0.39044 1.00000
  C2 C 0.15767 0.15767 0.19816 1.00000
  C3 C 0.00076 0.00076 0.00893 1.00000
  C4 C 0.83513 0.83513 0.02568 1.00000
  C5 C 0.67516 0.67516 0.82737 1.00000
  C6 C 0.32720 0.32720 0.65685 1.00000
  C7 C 0.17283 0.17283 0.70863 1.00000
  C8 C 0.99739 0.99739 0.50323 1.00000
  C9 C 0.83895 0.83895 0.55358 1.00000
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