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B4C

Alexandria ALEX

Alex-ID: agm006147152 · Space group: R-3m (#166)

Basic Information

Formula
B4C
Alex-ID
agm006147152
Elements
2
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
75.68
ų
Cell a
12.2957
Å
Cell b
12.2957
Å
Cell c
12.2957
Å
α angle
12.50
°
β angle
12.50
°
γ angle
12.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B4C
B
8.00 · 80.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
0.7144
eV/atom
Formation energy
0.6124
eV/atom
Corrected total energy
-65.7432
eV
Raw total energy
-65.7432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
1.0479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_825_spg166

Decomposition

B4C

Computed at

2023-08-18 16:11:19.061078

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: agm006147152).

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 agm006147152
data_agm006147152
_cell_length_a     12.29566
_cell_length_b     12.29566
_cell_length_c     12.29566
_cell_angle_alpha  12.49705
_cell_angle_beta   12.49705
_cell_angle_gamma  12.49705
_cell_volume       75.67918
_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 0.79782 0.79782 0.79782 1.00000
  B2 B 0.15957 0.15957 0.15957 1.00000
  B3 B 0.59793 0.59793 0.59793 1.00000
  B4 B 0.95207 0.95207 0.95207 1.00000
  B5 B 0.39043 0.39043 0.39043 1.00000
  B6 B 0.75218 0.75218 0.75218 1.00000
  B7 B 0.54538 0.54538 0.54538 1.00000
  B8 B 0.00462 0.00462 0.00462 1.00000
  C1 C 0.20187 0.20187 0.20187 1.00000
  C2 C 0.34813 0.34813 0.34813 1.00000
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