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BC

Alexandria ALEX

Alex-ID: agm006149059 · Space group: Cm (#8)

Basic Information

Formula
BC
Alex-ID
agm006149059
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
83.53
ų
Cell a
5.9945
Å
Cell b
5.9945
Å
Cell c
5.6767
Å
α angle
104.22
°
β angle
104.22
°
γ angle
25.03
°

Composition

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

Energy & Stability

Energy above hull
0.4478
eV/atom
Formation energy
0.3841
eV/atom
Corrected total energy
-90.7988
eV
Raw total energy
-90.7988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2100
eV
DOS at Fermi level
1.8654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3568_spg8

Decomposition

B4C C

Computed at

2023-08-18 12:34:37.398400

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: agm006149059).

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 agm006149059
data_agm006149059
_cell_length_a     5.99446
_cell_length_b     5.99446
_cell_length_c     5.67673
_cell_angle_alpha  104.22423
_cell_angle_beta   104.22423
_cell_angle_gamma  25.03148
_cell_volume       83.53063
_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 0.94922 0.94922 0.20930 1.00000
  B2 B 0.31972 0.31972 0.18461 1.00000
  B3 B 0.99561 0.99561 0.53121 1.00000
  B4 B 0.65526 0.65526 0.31355 1.00000
  B5 B 0.32588 0.32588 0.67338 1.00000
  B6 B 0.69468 0.69468 0.91442 1.00000
  C1 C 0.00699 0.00699 0.97932 1.00000
  C2 C 0.24914 0.24914 0.39249 1.00000
  C3 C 0.92403 0.92403 0.72786 1.00000
  C4 C 0.53529 0.53529 0.41560 1.00000
  C5 C 0.26061 0.26061 0.89576 1.00000
  C6 C 0.58357 0.58357 0.01249 1.00000
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