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B2C

Alexandria ALEX

Alex-ID: agm006148671 · Space group: P1 (#1)

Basic Information

Formula
B2C
Alex-ID
agm006148671
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
79.17
ų
Cell a
3.5001
Å
Cell b
4.4086
Å
Cell c
5.4366
Å
α angle
107.88
°
β angle
89.64
°
γ angle
83.06
°

Composition

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

Energy & Stability

Energy above hull
0.6077
eV/atom
Formation energy
0.5227
eV/atom
Corrected total energy
-84.0429
eV
Raw total energy
-84.0429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5457
eV
DOS at Fermi level
0.3711
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3592_spg1

Decomposition

B4C C

Computed at

2023-08-18 15:09:06.258819

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: agm006148671).

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 agm006148671
data_agm006148671
_cell_length_a     3.50013
_cell_length_b     4.40858
_cell_length_c     5.43663
_cell_angle_alpha  107.88226
_cell_angle_beta   89.64448
_cell_angle_gamma  83.05756
_cell_volume       79.16889
_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 0.01883 0.07145 0.01394 1.00000
  B2 B 0.40741 0.00699 0.74800 1.00000
  B3 B 0.18816 0.35410 0.83874 1.00000
  B4 B 0.56854 0.32183 0.57113 1.00000
  B5 B 0.93341 0.64191 0.39886 1.00000
  B6 B 0.02558 0.09620 0.52691 1.00000
  B7 B 0.28467 0.89247 0.24539 1.00000
  B8 B 0.56706 0.29713 0.08121 1.00000
  C1 C 0.68769 0.68770 0.67573 1.00000
  C2 C 0.25339 0.28949 0.31737 1.00000
  C3 C 0.65465 0.65600 0.15387 1.00000
  C4 C 0.91062 0.68472 0.92884 1.00000
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