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B3C2

Alexandria ALEX

Alex-ID: agm006147263 · Space group: Cm (#8)

Basic Information

Formula
B3C2
Alex-ID
agm006147263
Elements
2
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.14
ų
Cell a
4.7214
Å
Cell b
4.7214
Å
Cell c
6.6945
Å
α angle
62.78
°
β angle
62.78
°
γ angle
33.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3C2
B
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4753
eV/atom
Formation energy
0.3988
eV/atom
Corrected total energy
-72.9717
eV
Raw total energy
-72.9717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
2.1465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1106_spg8

Decomposition

B4C C

Computed at

2023-08-18 15:36:48.939875

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: agm006147263).

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 agm006147263
data_agm006147263
_cell_length_a     4.72137
_cell_length_b     4.72137
_cell_length_c     6.69445
_cell_angle_alpha  62.78113
_cell_angle_beta   62.78113
_cell_angle_gamma  33.37877
_cell_volume       72.13631
_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 0.81744 0.81744 0.03021 1.00000
  B2 B 0.81466 0.81466 0.75328 1.00000
  B3 B 0.59509 0.59509 0.91727 1.00000
  B4 B 0.60518 0.60518 0.53950 1.00000
  B5 B 0.39046 0.39046 0.40925 1.00000
  B6 B 0.17910 0.17910 0.22679 1.00000
  C1 C 0.99713 0.99713 0.02000 1.00000
  C2 C 0.40505 0.40505 0.65675 1.00000
  C3 C 0.19994 0.19994 0.44898 1.00000
  C4 C 0.99594 0.99594 0.24795 1.00000
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