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B2C

Alexandria ALEX

Alex-ID: agm006148459 · Space group: P1 (#1)

Basic Information

Formula
B2C
Alex-ID
agm006148459
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.37
ų
Cell a
4.1149
Å
Cell b
4.0655
Å
Cell c
5.3842
Å
α angle
85.27
°
β angle
90.62
°
γ angle
84.74
°

Composition

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

Energy & Stability

Energy above hull
0.4554
eV/atom
Formation energy
0.3704
eV/atom
Corrected total energy
-85.8702
eV
Raw total energy
-85.8702
eV

Electronic Structure

Indirect band gap
0.1983
eV
Direct band gap
0.9696
eV
DOS at Fermi level
0.3204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3579_spg1

Decomposition

B4C C

Computed at

2023-08-18 15:11:15.285879

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: agm006148459).

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 agm006148459
data_agm006148459
_cell_length_a     4.11489
_cell_length_b     4.06547
_cell_length_c     5.38423
_cell_angle_alpha  85.27308
_cell_angle_beta   90.61582
_cell_angle_gamma  84.74406
_cell_volume       89.37362
_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 0.95145 0.60295 0.44161 1.00000
  B2 B 0.22709 0.78830 0.10363 1.00000
  B3 B 0.77016 0.68548 0.82555 1.00000
  B4 B 0.67815 0.09015 0.70792 1.00000
  B5 B 0.94406 0.16014 0.43207 1.00000
  B6 B 0.02906 0.33764 0.72819 1.00000
  B7 B 0.60141 0.84807 0.47585 1.00000
  B8 B 0.76228 0.26595 0.14159 1.00000
  C1 C 0.48084 0.51818 0.99949 1.00000
  C2 C 0.22947 0.86329 0.38499 1.00000
  C3 C 0.93534 0.01679 0.95541 1.00000
  C4 C 0.39069 0.32305 0.80370 1.00000
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