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BC3

Alexandria ALEX

Alex-ID: agm006149166 · Space group: P1 (#1)

Basic Information

Formula
BC3
Alex-ID
agm006149166
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
75.32
ų
Cell a
4.5337
Å
Cell b
4.5379
Å
Cell c
4.5148
Å
α angle
99.79
°
β angle
100.46
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC3
B
3.00 · 25.0%
C
9.00 · 75.0%

Energy & Stability

Energy above hull
0.3640
eV/atom
Formation energy
0.3321
eV/atom
Corrected total energy
-99.0616
eV
Raw total energy
-99.0616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_2101_spg8

Decomposition

B4C C

Computed at

2023-08-18 12:07:12.371419

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: agm006149166).

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 agm006149166
data_agm006149166
_cell_length_a     4.53372
_cell_length_b     4.53791
_cell_length_c     4.51480
_cell_angle_alpha  99.79402
_cell_angle_beta   100.45913
_cell_angle_gamma  119.97975
_cell_volume       75.32089
_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 0.03693 0.70313 0.12444 1.00000
  B2 B 0.26932 0.60164 0.64467 1.00000
  B3 B 0.76936 0.10569 0.47747 1.00000
  C1 C 0.16403 0.84580 0.50846 1.00000
  C2 C 0.50626 0.49313 0.49519 1.00000
  C3 C 0.37542 0.36967 0.12493 1.00000
  C4 C 0.33806 0.66033 0.01133 1.00000
  C5 C 0.71550 0.04845 0.10935 1.00000
  C6 C 0.65825 0.32800 0.99584 1.00000
  C7 C 0.53283 0.21179 0.63028 1.00000
  C8 C 0.00294 0.01281 0.99693 1.00000
  C9 C 0.88110 0.86957 0.63110 1.00000
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