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BC3

Alexandria ALEX

Alex-ID: agm006147014 · Space group: R-3m (#166)

Basic Information

Formula
BC3
Alex-ID
agm006147014
Elements
2
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
49.87
ų
Cell a
3.6813
Å
Cell b
3.6813
Å
Cell c
3.6813
Å
α angle
90.89
°
β angle
89.11
°
γ angle
89.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC3
B
2.00 · 25.0%
C
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3375
eV/atom
Formation energy
0.3056
eV/atom
Corrected total energy
-66.2531
eV
Raw total energy
-66.2531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_2140_spg166

Decomposition

B4C C

Computed at

2023-08-18 12:02:57.592548

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: agm006147014).

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 agm006147014
data_agm006147014
_cell_length_a     3.68127
_cell_length_b     3.68127
_cell_length_c     3.68127
_cell_angle_alpha  90.89437
_cell_angle_beta   89.10563
_cell_angle_gamma  89.10563
_cell_volume       49.86935
_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 0.52957 0.47043 0.97043 1.00000
  B2 B 0.22043 0.77957 0.27957 1.00000
  C1 C 0.51313 0.00156 0.50156 1.00000
  C2 C 0.23687 0.24844 0.74844 1.00000
  C3 C 0.99844 0.00156 0.98687 1.00000
  C4 C 0.75156 0.24844 0.26313 1.00000
  C5 C 0.99844 0.48687 0.50156 1.00000
  C6 C 0.75156 0.76313 0.74844 1.00000
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