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BC2

Alexandria ALEX

Alex-ID: agm006149167 · Space group: P1 (#1)

Basic Information

Formula
BC2
Alex-ID
agm006149167
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
76.77
ų
Cell a
4.5537
Å
Cell b
4.6985
Å
Cell c
4.4043
Å
α angle
94.46
°
β angle
102.73
°
γ angle
120.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC2
B
4.00 · 33.3%
C
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4301
eV/atom
Formation energy
0.3876
eV/atom
Corrected total energy
-95.8491
eV
Raw total energy
-95.8491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7739
eV
DOS at Fermi level
0.2656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3632_spg8

Decomposition

B4C C

Computed at

2023-08-18 12:00:28.713039

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: agm006149167).

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 agm006149167
data_agm006149167
_cell_length_a     4.55372
_cell_length_b     4.69853
_cell_length_c     4.40429
_cell_angle_alpha  94.46167
_cell_angle_beta   102.73036
_cell_angle_gamma  120.92497
_cell_volume       76.76744
_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 0.16357 0.89126 0.50262 1.00000
  B2 B 0.04223 0.66168 0.11950 1.00000
  B3 B 0.26431 0.58974 0.60448 1.00000
  B4 B 0.75341 0.10153 0.49031 1.00000
  C1 C 0.50732 0.49270 0.48951 1.00000
  C2 C 0.38454 0.37131 0.11959 1.00000
  C3 C 0.33828 0.65769 0.98512 1.00000
  C4 C 0.70247 0.03447 0.12101 1.00000
  C5 C 0.65605 0.31594 0.99927 1.00000
  C6 C 0.55855 0.24008 0.63845 1.00000
  C7 C 0.00544 0.01709 0.02779 1.00000
  C8 C 0.87382 0.87652 0.65236 1.00000
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