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B2C

Alexandria ALEX

Alex-ID: agm006147754 · Space group: Cm (#8)

Basic Information

Formula
B2C
Alex-ID
agm006147754
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
87.72
ų
Cell a
7.8496
Å
Cell b
7.8496
Å
Cell c
4.7371
Å
α angle
71.19
°
β angle
71.19
°
γ angle
18.54
°

Composition

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

Energy & Stability

Energy above hull
0.5949
eV/atom
Formation energy
0.5099
eV/atom
Corrected total energy
-84.1957
eV
Raw total energy
-84.1957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
1.2315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3538_spg8

Decomposition

B4C C

Computed at

2023-08-18 14:52:18.821264

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: agm006147754).

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 agm006147754
data_agm006147754
_cell_length_a     7.84964
_cell_length_b     7.84964
_cell_length_c     4.73714
_cell_angle_alpha  71.18768
_cell_angle_beta   71.18768
_cell_angle_gamma  18.54049
_cell_volume       87.71895
_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 0.35822 0.35822 0.45483 1.00000
  B2 B 0.27446 0.27446 0.92908 1.00000
  B3 B 0.16728 0.16728 0.17571 1.00000
  B4 B 0.09129 0.09129 0.85671 1.00000
  B5 B 0.97405 0.97405 0.71200 1.00000
  B6 B 0.85572 0.85572 0.79761 1.00000
  B7 B 0.77596 0.77596 0.57178 1.00000
  B8 B 0.66203 0.66203 0.61226 1.00000
  C1 C 0.99328 0.99328 0.06259 1.00000
  C2 C 0.61786 0.61786 0.33997 1.00000
  C3 C 0.51690 0.51690 0.48864 1.00000
  C4 C 0.46295 0.46295 0.24881 1.00000
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