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HEAS Data Platform · Materials Science Database

B2C3

Alexandria ALEX

Alex-ID: agm006147372 · Space group: Cm (#8)

Basic Information

Formula
B2C3
Alex-ID
agm006147372
Elements
2
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
65.86
ų
Cell a
7.0075
Å
Cell b
7.0075
Å
Cell c
3.8902
Å
α angle
75.39
°
β angle
75.39
°
γ angle
20.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2C3
B
4.00 · 40.0%
C
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4395
eV/atom
Formation energy
0.3885
eV/atom
Corrected total energy
-78.1682
eV
Raw total energy
-78.1682
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2133
eV
DOS at Fermi level
1.5491
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1110_spg74

Decomposition

B4C C

Computed at

2023-08-18 14:42:04.270152

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: agm006147372).

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 agm006147372
data_agm006147372
_cell_length_a     7.00747
_cell_length_b     7.00747
_cell_length_c     3.89022
_cell_angle_alpha  75.38553
_cell_angle_beta   75.38553
_cell_angle_gamma  20.89878
_cell_volume       65.86211
_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 0.99818 0.99818 0.06257 1.00000
  B2 B 0.49545 0.49545 0.72544 1.00000
  B3 B 0.71429 0.71429 0.55056 1.00000
  B4 B 0.58801 0.58801 0.34538 1.00000
  C1 C 0.20352 0.20352 0.81307 1.00000
  C2 C 0.39181 0.39181 0.60811 1.00000
  C3 C 0.89175 0.89175 0.37880 1.00000
  C4 C 0.11426 0.11426 0.12277 1.00000
  C5 C 0.80150 0.80150 0.18661 1.00000
  C6 C 0.30121 0.30121 0.95671 1.00000
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