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BC

Alexandria ALEX

Alex-ID: agm006149239 · Space group: P1 (#1)

Basic Information

Formula
BC
Alex-ID
agm006149239
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
81.49
ų
Cell a
4.6753
Å
Cell b
4.6893
Å
Cell c
4.6342
Å
α angle
96.67
°
β angle
101.23
°
γ angle
122.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC
B
6.00 · 50.0%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5165
eV/atom
Formation energy
0.4528
eV/atom
Corrected total energy
-89.9746
eV
Raw total energy
-89.9746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3318
eV
DOS at Fermi level
1.9786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3569_spg12

Decomposition

B4C C

Computed at

2023-08-18 16:10:39.874372

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: agm006149239).

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 agm006149239
data_agm006149239
_cell_length_a     4.67526
_cell_length_b     4.68933
_cell_length_c     4.63424
_cell_angle_alpha  96.67025
_cell_angle_beta   101.22774
_cell_angle_gamma  122.02662
_cell_volume       81.49435
_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 0.18459 0.85195 0.56946 1.00000
  B2 B 0.02547 0.71858 0.11671 1.00000
  B3 B 0.38446 0.37374 0.15032 1.00000
  B4 B 0.33012 0.70542 0.95746 1.00000
  B5 B 0.83670 0.16315 0.49360 1.00000
  B6 B 0.63912 0.27024 0.96073 1.00000
  C1 C 0.50983 0.51335 0.51098 1.00000
  C2 C 0.21752 0.52578 0.61258 1.00000
  C3 C 0.72090 0.02776 0.13046 1.00000
  C4 C 0.54356 0.22208 0.60521 1.00000
  C5 C 0.98864 0.00698 0.99692 1.00000
  C6 C 0.86907 0.87096 0.64557 1.00000
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