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BC4

Alexandria ALEX

Alex-ID: agm006147347 · Space group: C2/m (#12)

Basic Information

Formula
BC4
Alex-ID
agm006147347
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
60.96
ų
Cell a
6.8531
Å
Cell b
6.8387
Å
Cell c
6.8387
Å
α angle
158.83
°
β angle
148.17
°
γ angle
38.53
°

Composition

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

Energy & Stability

Energy above hull
0.2947
eV/atom
Formation energy
0.2692
eV/atom
Corrected total energy
-84.4535
eV
Raw total energy
-84.4535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1892
eV
DOS at Fermi level
1.9363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_842_spg74

Decomposition

B4C C

Computed at

2023-08-18 12:09:24.859175

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: agm006147347).

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 agm006147347
data_agm006147347
_cell_length_a     6.85315
_cell_length_b     6.83870
_cell_length_c     6.83869
_cell_angle_alpha  158.83034
_cell_angle_beta   148.17044
_cell_angle_gamma  38.53035
_cell_volume       60.95879
_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 0.74041 0.49901 0.24140 1.00000
  B2 B 0.20959 0.20099 0.00860 1.00000
  C1 C 0.03369 0.99909 0.03460 1.00000
  C2 C 0.91631 0.70091 0.21540 1.00000
  C3 C 0.39288 0.39722 0.99566 1.00000
  C4 C 0.15356 0.89773 0.25583 1.00000
  C5 C 0.59594 0.60367 0.99227 1.00000
  C6 C 0.35406 0.09633 0.25773 1.00000
  C7 C 0.79644 0.80227 0.99417 1.00000
  C8 C 0.55712 0.30278 0.25434 1.00000
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