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B3C

Alexandria ALEX

Alex-ID: agm006149122 · Space group: Cm (#8)

Basic Information

Formula
B3C
Alex-ID
agm006149122
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
83.28
ų
Cell a
7.4214
Å
Cell b
7.4214
Å
Cell c
4.8847
Å
α angle
80.47
°
β angle
80.47
°
γ angle
18.30
°

Composition

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

Energy & Stability

Energy above hull
0.5270
eV/atom
Formation energy
0.4314
eV/atom
Corrected total energy
-82.5922
eV
Raw total energy
-82.5922
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_2096_spg8

Decomposition

B4C C

Computed at

2023-08-18 15:58:07.432558

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: agm006149122).

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 agm006149122
data_agm006149122
_cell_length_a     7.42140
_cell_length_b     7.42140
_cell_length_c     4.88468
_cell_angle_alpha  80.46778
_cell_angle_beta   80.46778
_cell_angle_gamma  18.30091
_cell_volume       83.28197
_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 0.98773 0.98773 0.00691 1.00000
  B2 B 0.07274 0.07274 0.23093 1.00000
  B3 B 0.66739 0.66739 0.18393 1.00000
  B4 B 0.75930 0.75930 0.38561 1.00000
  B5 B 0.07094 0.07094 0.69562 1.00000
  B6 B 0.35047 0.35047 0.33093 1.00000
  B7 B 0.66256 0.66256 0.64935 1.00000
  B8 B 0.75297 0.75297 0.86017 1.00000
  B9 B 0.34834 0.34834 0.82065 1.00000
  C1 C 0.98537 0.98537 0.50764 1.00000
  C2 C 0.42653 0.42653 0.53732 1.00000
  C3 C 0.41565 0.41565 0.04095 1.00000
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