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BC

Alexandria ALEX

Alex-ID: agm006150094 · Space group: Cm (#8)

Basic Information

Formula
BC
Alex-ID
agm006150094
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
81.24
ų
Cell a
4.5272
Å
Cell b
4.5272
Å
Cell c
8.7667
Å
α angle
124.19
°
β angle
124.19
°
γ angle
33.97
°

Composition

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

Energy & Stability

Energy above hull
0.4396
eV/atom
Formation energy
0.3759
eV/atom
Corrected total energy
-90.8971
eV
Raw total energy
-90.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2463
eV
DOS at Fermi level
1.4172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3602_spg8

Decomposition

B4C C

Computed at

2023-08-18 12:45:00.622290

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: agm006150094).

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 agm006150094
data_agm006150094
_cell_length_a     4.52723
_cell_length_b     4.52723
_cell_length_c     8.76673
_cell_angle_alpha  124.18702
_cell_angle_beta   124.18702
_cell_angle_gamma  33.97031
_cell_volume       81.24369
_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 0.63310 0.63310 0.31311 1.00000
  B2 B 0.45545 0.45545 0.40258 1.00000
  B3 B 0.16390 0.16390 0.18476 1.00000
  B4 B 0.83943 0.83943 0.07013 1.00000
  B5 B 0.46426 0.46426 0.85770 1.00000
  B6 B 0.18541 0.18541 0.71582 1.00000
  C1 C 0.37610 0.37610 0.18476 1.00000
  C2 C 0.99489 0.99489 0.96594 1.00000
  C3 C 0.75841 0.75841 0.85821 1.00000
  C4 C 0.33202 0.33202 0.64098 1.00000
  C5 C 0.98162 0.98162 0.51392 1.00000
  C6 C 0.81542 0.81542 0.54210 1.00000
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