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BC

Alexandria ALEX

Alex-ID: agm006148787 · Space group: Cm (#8)

Basic Information

Formula
BC
Alex-ID
agm006148787
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
84.20
ų
Cell a
6.1801
Å
Cell b
6.1801
Å
Cell c
5.3178
Å
α angle
98.05
°
β angle
98.05
°
γ angle
24.76
°

Composition

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

Energy & Stability

Energy above hull
0.4069
eV/atom
Formation energy
0.3432
eV/atom
Corrected total energy
-91.2901
eV
Raw total energy
-91.2901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0791
eV
DOS at Fermi level
1.0901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3559_spg8

Decomposition

B4C C

Computed at

2023-08-18 16:16:53.920734

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: agm006148787).

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 agm006148787
data_agm006148787
_cell_length_a     6.18014
_cell_length_b     6.18014
_cell_length_c     5.31776
_cell_angle_alpha  98.05182
_cell_angle_beta   98.05182
_cell_angle_gamma  24.76492
_cell_volume       84.20156
_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 0.03713 0.03713 0.10318 1.00000
  B2 B 0.91812 0.91812 0.25287 1.00000
  B3 B 0.31612 0.31612 0.13869 1.00000
  B4 B 0.02649 0.02649 0.49490 1.00000
  B5 B 0.87811 0.87811 0.58302 1.00000
  B6 B 0.66367 0.66367 0.33418 1.00000
  C1 C 0.24665 0.24665 0.37754 1.00000
  C2 C 0.59123 0.59123 0.58033 1.00000
  C3 C 0.31720 0.31720 0.64535 1.00000
  C4 C 0.24528 0.24528 0.86091 1.00000
  C5 C 0.66747 0.66747 0.83426 1.00000
  C6 C 0.59254 0.59254 0.04478 1.00000
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