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BC2

Alexandria ALEX

Alex-ID: agm006149170 · Space group: P1 (#1)

Basic Information

Formula
BC2
Alex-ID
agm006149170
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
77.37
ų
Cell a
4.5779
Å
Cell b
4.5524
Å
Cell c
4.5496
Å
α angle
100.10
°
β angle
98.39
°
γ angle
120.41
°

Composition

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

Energy & Stability

Energy above hull
0.4036
eV/atom
Formation energy
0.3611
eV/atom
Corrected total energy
-96.1674
eV
Raw total energy
-96.1674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2500
eV
DOS at Fermi level
1.8530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3632_spg8

Decomposition

B4C C

Computed at

2023-08-18 11:59:06.364042

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: agm006149170).

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 agm006149170
data_agm006149170
_cell_length_a     4.57794
_cell_length_b     4.55239
_cell_length_c     4.54956
_cell_angle_alpha  100.09947
_cell_angle_beta   98.38947
_cell_angle_gamma  120.40865
_cell_volume       77.36965
_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 0.03395 0.70652 0.11963 1.00000
  B2 B 0.53448 0.48966 0.48483 1.00000
  B3 B 0.19507 0.58062 0.65933 1.00000
  B4 B 0.79507 0.12932 0.48307 1.00000
  C1 C 0.16518 0.84678 0.50358 1.00000
  C2 C 0.36899 0.36881 0.11709 1.00000
  C3 C 0.35616 0.66294 0.00620 1.00000
  C4 C 0.71319 0.04259 0.10929 1.00000
  C5 C 0.65870 0.32200 0.99540 1.00000
  C6 C 0.53625 0.20301 0.63971 1.00000
  C7 C 0.00118 0.01318 0.99345 1.00000
  C8 C 0.89178 0.88456 0.63842 1.00000
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