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BC

Alexandria ALEX

Alex-ID: agm006149682 · Space group: P3m1 (#156)

Basic Information

Formula
BC
Alex-ID
agm006149682
Elements
2
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
104.41
ų
Cell a
2.6516
Å
Cell b
2.6513
Å
Cell c
17.1489
Å
α angle
90.00
°
β angle
89.97
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.4907
eV/atom
Formation energy
0.4270
eV/atom
Corrected total energy
-90.2844
eV
Raw total energy
-90.2844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3590
eV
DOS at Fermi level
3.9712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3584_spg156

Decomposition

B4C C

Computed at

2023-08-18 16:16:06.024037

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: agm006149682).

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 agm006149682
data_agm006149682
_cell_length_a     2.65158
_cell_length_b     2.65129
_cell_length_c     17.14886
_cell_angle_alpha  89.99575
_cell_angle_beta   89.97497
_cell_angle_gamma  119.99730
_cell_volume       104.40943
_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 0.66808 0.33421 0.86296 1.00000
  B2 B 0.00085 0.00053 0.92181 1.00000
  B3 B 0.66592 0.33287 0.76159 1.00000
  B4 B 0.99960 0.99975 0.27897 1.00000
  B5 B 0.33338 0.66669 0.51640 1.00000
  B6 B 0.66636 0.33314 0.17156 1.00000
  C1 C 0.33249 0.66615 0.75920 1.00000
  C2 C 0.66600 0.33292 0.26902 1.00000
  C3 C 0.99995 0.99997 0.51635 1.00000
  C4 C 0.33323 0.66661 0.13300 1.00000
  C5 C 0.00048 0.00030 0.01356 1.00000
  C6 C 0.33365 0.66686 0.04558 1.00000
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