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B3C2

Alexandria ALEX

Alex-ID: agm006147281 · Space group: C2/m (#12)

Basic Information

Formula
B3C2
Alex-ID
agm006147281
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
74.03
ų
Cell a
4.9780
Å
Cell b
4.9780
Å
Cell c
6.9584
Å
α angle
60.22
°
β angle
60.22
°
γ angle
30.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3C2
B
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.5105
eV/atom
Formation energy
0.4340
eV/atom
Corrected total energy
-72.6200
eV
Raw total energy
-72.6200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0659
eV
DOS at Fermi level
0.4048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1106_spg8

Decomposition

B4C C

Computed at

2023-08-18 15:37:02.214638

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: agm006147281).

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 agm006147281
data_agm006147281
_cell_length_a     4.97796
_cell_length_b     4.97796
_cell_length_c     6.95837
_cell_angle_alpha  60.21984
_cell_angle_beta   60.21984
_cell_angle_gamma  30.03858
_cell_volume       74.02775
_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 0.12703 0.12703 0.70849 1.00000
  B2 B 0.16454 0.16454 0.43066 1.00000
  B3 B 0.83546 0.83546 0.56934 1.00000
  B4 B 0.87297 0.87297 0.29151 1.00000
  B5 B 0.52045 0.52045 0.15483 1.00000
  B6 B 0.47955 0.47955 0.84517 1.00000
  C1 C 0.29837 0.29837 0.70551 1.00000
  C2 C 0.70163 0.70163 0.29449 1.00000
  C3 C 0.70678 0.70678 0.06864 1.00000
  C4 C 0.29322 0.29322 0.93136 1.00000
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