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B3C

Alexandria ALEX

Alex-ID: agm006148702 · Space group: P1 (#1)

Basic Information

Formula
B3C
Alex-ID
agm006148702
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.86
ų
Cell a
3.4559
Å
Cell b
5.3369
Å
Cell c
5.4985
Å
α angle
113.11
°
β angle
103.10
°
γ angle
74.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3C
B
9.00 · 75.0%
C
3.00 · 25.0%

Energy & Stability

Energy above hull
0.4998
eV/atom
Formation energy
0.4042
eV/atom
Corrected total energy
-82.9187
eV
Raw total energy
-82.9187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_2084_spg1

Decomposition

B4C C

Computed at

2023-08-18 16:13:22.554049

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: agm006148702).

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 agm006148702
data_agm006148702
_cell_length_a     3.45588
_cell_length_b     5.33695
_cell_length_c     5.49853
_cell_angle_alpha  113.10597
_cell_angle_beta   103.10345
_cell_angle_gamma  74.01027
_cell_volume       88.85930
_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 0.83774 0.97147 0.08085 1.00000
  B2 B 0.37088 0.12163 0.74771 1.00000
  B3 B 0.36242 0.46896 0.92715 1.00000
  B4 B 0.55965 0.24020 0.56356 1.00000
  B5 B 0.74924 0.56207 0.58598 1.00000
  B6 B 0.99571 0.96462 0.53338 1.00000
  B7 B 0.31557 0.05070 0.22346 1.00000
  B8 B 0.32603 0.40565 0.34731 1.00000
  B9 B 0.68528 0.70005 0.13943 1.00000
  C1 C 0.93585 0.65409 0.40548 1.00000
  C2 C 0.44918 0.21296 0.05467 1.00000
  C3 C 0.91245 0.64761 0.89101 1.00000
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