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HEAS Data Platform · Materials Science Database

B3C2

Alexandria ALEX

Alex-ID: agm006147482 · Space group: Imm2 (#44)

Basic Information

Formula
B3C2
Alex-ID
agm006147482
Elements
2
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
67.72
ų
Cell a
11.4999
Å
Cell b
11.4999
Å
Cell c
11.4999
Å
α angle
167.82
°
β angle
167.82
°
γ angle
17.26
°

Composition

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

Energy & Stability

Energy above hull
0.4859
eV/atom
Formation energy
0.4094
eV/atom
Corrected total energy
-72.8657
eV
Raw total energy
-72.8657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0760
eV
DOS at Fermi level
1.6821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1111_spg74

Decomposition

B4C C

Computed at

2023-08-22 03:50:42.060006

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: agm006147482).

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 agm006147482
data_agm006147482
_cell_length_a     11.49994
_cell_length_b     11.49994
_cell_length_c     11.49994
_cell_angle_alpha  167.81515
_cell_angle_beta   167.82114
_cell_angle_gamma  17.26051
_cell_volume       67.71517
_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 0.79047 0.79047 0.00000 1.00000
  B2 B 0.84958 0.34958 0.50000 1.00000
  B3 B 0.63951 0.13951 0.50000 1.00000
  B4 B 0.40653 0.40653 0.00000 1.00000
  B5 B 0.46464 0.96464 0.50000 1.00000
  B6 B 0.19842 0.19842 0.00000 1.00000
  C1 C 0.59170 0.59170 0.00000 1.00000
  C2 C 0.24426 0.74426 0.50000 1.00000
  C3 C 0.01277 0.01277 0.00000 1.00000
  C4 C 0.05212 0.55212 0.50000 1.00000
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