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BC4

Alexandria ALEX

Alex-ID: agm006147161 · Space group: C2/m (#12)

Basic Information

Formula
BC4
Alex-ID
agm006147161
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
61.26
ų
Cell a
4.3676
Å
Cell b
4.3676
Å
Cell c
6.1583
Å
α angle
112.45
°
β angle
112.45
°
γ angle
34.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC4
B
2.00 · 20.0%
C
8.00 · 80.0%

Energy & Stability

Energy above hull
0.3241
eV/atom
Formation energy
0.2986
eV/atom
Corrected total energy
-84.1602
eV
Raw total energy
-84.1602
eV

Electronic Structure

Indirect band gap
0.4955
eV
Direct band gap
0.7924
eV
DOS at Fermi level
0.0120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_832_spg12

Decomposition

B4C C

Computed at

2023-08-18 16:07:04.060193

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: agm006147161).

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 agm006147161
data_agm006147161
_cell_length_a     4.36759
_cell_length_b     4.36758
_cell_length_c     6.15826
_cell_angle_alpha  112.44611
_cell_angle_beta   112.44611
_cell_angle_gamma  34.67853
_cell_volume       61.25941
_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 0.96351 0.96351 0.97946 1.00000
  B2 B 0.23649 0.23649 0.07054 1.00000
  C1 C 0.17421 0.17421 0.78499 1.00000
  C2 C 0.38012 0.38012 0.83925 1.00000
  C3 C 0.39310 0.39310 0.59492 1.00000
  C4 C 0.59013 0.59013 0.64592 1.00000
  C5 C 0.60987 0.60987 0.40408 1.00000
  C6 C 0.80690 0.80690 0.45508 1.00000
  C7 C 0.81988 0.81988 0.21075 1.00000
  C8 C 0.02579 0.02579 0.26501 1.00000
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