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BC2

Alexandria ALEX

Alex-ID: agm006149207 · Space group: P1 (#1)

Basic Information

Formula
BC2
Alex-ID
agm006149207
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
77.22
ų
Cell a
4.6721
Å
Cell b
4.5450
Å
Cell c
4.4628
Å
α angle
101.33
°
β angle
96.29
°
γ angle
120.88
°

Composition

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

Energy & Stability

Energy above hull
0.4037
eV/atom
Formation energy
0.3612
eV/atom
Corrected total energy
-96.1665
eV
Raw total energy
-96.1665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3790
eV
DOS at Fermi level
1.0839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3632_spg8

Decomposition

B4C C

Computed at

2023-08-18 12:01:23.931119

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: agm006149207).

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 agm006149207
data_agm006149207
_cell_length_a     4.67209
_cell_length_b     4.54501
_cell_length_c     4.46275
_cell_angle_alpha  101.33089
_cell_angle_beta   96.29252
_cell_angle_gamma  120.87572
_cell_volume       77.21643
_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 0.06514 0.75284 0.12985 1.00000
  B2 B 0.51997 0.50325 0.51015 1.00000
  B3 B 0.37338 0.65556 0.97278 1.00000
  B4 B 0.60911 0.26693 0.98818 1.00000
  C1 C 0.16325 0.83229 0.50391 1.00000
  C2 C 0.36356 0.37120 0.13285 1.00000
  C3 C 0.16458 0.54468 0.62890 1.00000
  C4 C 0.83268 0.16641 0.50180 1.00000
  C5 C 0.73764 0.05807 0.13912 1.00000
  C6 C 0.54196 0.19685 0.62174 1.00000
  C7 C 0.99557 0.01039 0.99252 1.00000
  C8 C 0.88315 0.89153 0.62820 1.00000
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