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B2C

Alexandria ALEX

Alex-ID: agm006148697 · Space group: P1 (#1)

Basic Information

Formula
B2C
Alex-ID
agm006148697
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
87.20
ų
Cell a
3.7274
Å
Cell b
4.5861
Å
Cell c
5.6582
Å
α angle
103.67
°
β angle
86.31
°
γ angle
70.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2C
B
8.00 · 66.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.4829
eV/atom
Formation energy
0.3979
eV/atom
Corrected total energy
-85.5399
eV
Raw total energy
-85.5399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2677
eV
DOS at Fermi level
1.9546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3588_spg5

Decomposition

B4C C

Computed at

2023-08-18 15:13:33.192956

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: agm006148697).

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 agm006148697
data_agm006148697
_cell_length_a     3.72737
_cell_length_b     4.58608
_cell_length_c     5.65816
_cell_angle_alpha  103.67343
_cell_angle_beta   86.31073
_cell_angle_gamma  70.01858
_cell_volume       87.19974
_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 0.92082 0.02510 0.92469 1.00000
  B2 B 0.27995 0.01889 0.70294 1.00000
  B3 B 0.31718 0.41492 0.86745 1.00000
  B4 B 0.56250 0.24856 0.56816 1.00000
  B5 B 0.66845 0.65264 0.68032 1.00000
  B6 B 0.36766 0.98716 0.38531 1.00000
  B7 B 0.31173 0.34664 0.30025 1.00000
  B8 B 0.71097 0.63781 0.15271 1.00000
  C1 C 0.90646 0.66264 0.42511 1.00000
  C2 C 0.98515 0.97310 0.49925 1.00000
  C3 C 0.57279 0.34185 0.07749 1.00000
  C4 C 0.89632 0.69069 0.91633 1.00000
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