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HEAS Data Platform · Materials Science Database

B3C

Alexandria ALEX

Alex-ID: agm006148317 · Space group: Pm (#6)

Basic Information

Formula
B3C
Alex-ID
agm006148317
Elements
2
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
82.04
ų
Cell a
2.7955
Å
Cell b
4.6968
Å
Cell c
6.3873
Å
α angle
78.03
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3C
B
9.00 · 75.0%
C
3.00 · 25.0%

Energy & Stability

Energy above hull
0.4021
eV/atom
Formation energy
0.3065
eV/atom
Corrected total energy
-84.0911
eV
Raw total energy
-84.0911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_2071_spg6

Decomposition

B4C C

Computed at

2023-08-18 15:51:51.706414

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: agm006148317).

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 agm006148317
data_agm006148317
_cell_length_a     2.79550
_cell_length_b     4.69678
_cell_length_c     6.38731
_cell_angle_alpha  78.03019
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       82.04100
_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 0.50000 0.42632 0.37729 1.00000
  B2 B 0.50000 0.55906 0.87933 1.00000
  B3 B 0.00000 0.76517 0.74911 1.00000
  B4 B 0.00000 0.26421 0.47774 1.00000
  B5 B 0.00000 0.33753 0.21055 1.00000
  B6 B 0.00000 0.89510 0.26221 1.00000
  B7 B 0.00000 0.09896 0.99564 1.00000
  B8 B 0.00000 0.67915 0.02628 1.00000
  B9 B 0.50000 0.16678 0.63999 1.00000
  C1 C 0.50000 0.77111 0.38664 1.00000
  C2 C 0.50000 0.22524 0.87579 1.00000
  C3 C 0.50000 0.81137 0.61943 1.00000
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