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BC

Alexandria ALEX

Alex-ID: agm006149236 · Space group: P1 (#1)

Basic Information

Formula
BC
Alex-ID
agm006149236
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.35
ų
Cell a
4.6820
Å
Cell b
4.6990
Å
Cell c
4.7240
Å
α angle
100.44
°
β angle
99.36
°
γ angle
120.16
°

Composition

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

Energy & Stability

Energy above hull
0.3652
eV/atom
Formation energy
0.3015
eV/atom
Corrected total energy
-91.7905
eV
Raw total energy
-91.7905
eV

Electronic Structure

Indirect band gap
0.8465
eV
Direct band gap
1.3423
eV
DOS at Fermi level
-0.0088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3578_spg1

Decomposition

B4C C

Computed at

2023-08-18 12:41:06.442466

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: agm006149236).

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 agm006149236
data_agm006149236
_cell_length_a     4.68197
_cell_length_b     4.69904
_cell_length_c     4.72396
_cell_angle_alpha  100.44496
_cell_angle_beta   99.35588
_cell_angle_gamma  120.16023
_cell_volume       84.34834
_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 0.21713 0.88545 0.61427 1.00000
  B2 B 0.89858 0.55839 0.80069 1.00000
  B3 B 0.49497 0.50821 0.52257 1.00000
  B4 B 0.40639 0.66545 0.00628 1.00000
  B5 B 0.83922 0.16836 0.50892 1.00000
  B6 B 0.63674 0.30245 0.00912 1.00000
  C1 C 0.37333 0.37507 0.15307 1.00000
  C2 C 0.20602 0.55460 0.66271 1.00000
  C3 C 0.73444 0.05066 0.14928 1.00000
  C4 C 0.54247 0.20758 0.62595 1.00000
  C5 C 0.00516 0.08413 0.01224 1.00000
  C6 C 0.89555 0.88965 0.68491 1.00000
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