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B2C

Alexandria ALEX

Alex-ID: agm006148644 · Space group: P1 (#1)

Basic Information

Formula
B2C
Alex-ID
agm006148644
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.83
ų
Cell a
3.5099
Å
Cell b
4.3208
Å
Cell c
6.4859
Å
α angle
112.48
°
β angle
78.31
°
γ angle
91.22
°

Composition

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

Energy & Stability

Energy above hull
0.5148
eV/atom
Formation energy
0.4299
eV/atom
Corrected total energy
-85.1566
eV
Raw total energy
-85.1566
eV

Electronic Structure

Indirect band gap
0.2011
eV
Direct band gap
0.4716
eV
DOS at Fermi level
0.3179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3586_spg1

Decomposition

B4C C

Computed at

2023-08-18 15:13:21.952142

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: agm006148644).

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 agm006148644
data_agm006148644
_cell_length_a     3.50995
_cell_length_b     4.32082
_cell_length_c     6.48593
_cell_angle_alpha  112.48127
_cell_angle_beta   78.30959
_cell_angle_gamma  91.21994
_cell_volume       88.83224
_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 0.95735 0.05370 0.96508 1.00000
  B2 B 0.25901 0.98217 0.69093 1.00000
  B3 B 0.26587 0.40454 0.85156 1.00000
  B4 B 0.55916 0.26262 0.58811 1.00000
  B5 B 0.60336 0.65658 0.59469 1.00000
  B6 B 0.02466 0.07994 0.49077 1.00000
  B7 B 0.23191 0.85684 0.21572 1.00000
  B8 B 0.33260 0.34346 0.36788 1.00000
  C1 C 0.04188 0.69880 0.48424 1.00000
  C2 C 0.62079 0.31376 0.13197 1.00000
  C3 C 0.61712 0.62669 0.11163 1.00000
  C4 C 0.98628 0.72090 0.00743 1.00000
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