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HEAS Data Platform · Materials Science Database

B4C

Alexandria ALEX

Alex-ID: agm006147336 · Space group: P-1 (#2)

Basic Information

Formula
B4C
Alex-ID
agm006147336
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
74.83
ų
Cell a
5.6533
Å
Cell b
4.7088
Å
Cell c
5.0533
Å
α angle
87.19
°
β angle
100.64
°
γ angle
144.87
°

Composition

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

Energy & Stability

Energy above hull
0.5415
eV/atom
Formation energy
0.4395
eV/atom
Corrected total energy
-67.4719
eV
Raw total energy
-67.4719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4597
eV
DOS at Fermi level
0.8462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_833_spg2

Decomposition

B4C

Computed at

2023-08-18 16:00:49.602889

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: agm006147336).

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 agm006147336
data_agm006147336
_cell_length_a     5.65334
_cell_length_b     4.70880
_cell_length_c     5.05332
_cell_angle_alpha  87.19063
_cell_angle_beta   100.64452
_cell_angle_gamma  144.86842
_cell_volume       74.83035
_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 0.08162 0.54319 0.71173 1.00000
  B2 B 0.29322 0.90360 0.43164 1.00000
  B3 B 0.24783 0.22266 0.52673 1.00000
  B4 B 0.37773 0.30232 0.24253 1.00000
  B5 B 0.67227 0.84768 0.45747 1.00000
  B6 B 0.80217 0.92734 0.17327 1.00000
  B7 B 0.75678 0.24640 0.26836 1.00000
  B8 B 0.96838 0.60681 0.98827 1.00000
  C1 C 0.99041 0.96339 0.97086 1.00000
  C2 C 0.05959 0.18661 0.72914 1.00000
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