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BC

Alexandria ALEX

Alex-ID: agm006149307 · Space group: P-1 (#2)

Basic Information

Formula
BC
Alex-ID
agm006149307
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
82.16
ų
Cell a
4.6968
Å
Cell b
4.8273
Å
Cell c
4.4906
Å
α angle
103.63
°
β angle
94.64
°
γ angle
121.11
°

Composition

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

Energy & Stability

Energy above hull
0.4479
eV/atom
Formation energy
0.3841
eV/atom
Corrected total energy
-90.7985
eV
Raw total energy
-90.7985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
1.0658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3577_spg2

Decomposition

B4C C

Computed at

2023-08-18 12:40:09.350612

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: agm006149307).

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 agm006149307
data_agm006149307
_cell_length_a     4.69678
_cell_length_b     4.82730
_cell_length_c     4.49059
_cell_angle_alpha  103.63375
_cell_angle_beta   94.64071
_cell_angle_gamma  121.11462
_cell_volume       82.15787
_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 0.33417 0.37747 0.15724 1.00000
  B2 B 0.17707 0.53232 0.93866 1.00000
  B3 B 0.19773 0.53570 0.54242 1.00000
  B4 B 0.84394 0.17263 0.58258 1.00000
  B5 B 0.86460 0.17601 0.18634 1.00000
  B6 B 0.70750 0.33086 0.96776 1.00000
  C1 C 0.16735 0.85157 0.48661 1.00000
  C2 C 0.06123 0.75634 0.12853 1.00000
  C3 C 0.53339 0.50005 0.50998 1.00000
  C4 C 0.50828 0.20828 0.61502 1.00000
  C5 C 0.98044 0.95199 0.99647 1.00000
  C6 C 0.87432 0.85676 0.63839 1.00000
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