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B3C

Alexandria ALEX

Alex-ID: agm070938465 · Space group: Amm2 (#38)

Basic Information

Formula
B3C
Alex-ID
agm070938465
Elements
2
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
66.22
ų
Cell a
5.6942
Å
Cell b
5.6942
Å
Cell c
2.6497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3C
B
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7122
eV/atom
Formation energy
0.6166
eV/atom
Corrected total energy
-53.5797
eV
Raw total energy
-53.5797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0730
eV
DOS at Fermi level
0.6862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_279_spg11

Decomposition

B4C C

Computed at

2024-07-18 17:02:55.474205

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: agm070938465).

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 agm070938465
data_agm070938465
_cell_length_a     5.69424
_cell_length_b     5.69424
_cell_length_c     2.64972
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  129.58052
_cell_volume       66.21759
_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 0.06599 0.43554 0.00000 1.00000
  B2 B 0.56446 0.93401 0.00000 1.00000
  B3 B 0.15095 0.29753 0.50000 1.00000
  B4 B 0.86841 0.69061 0.50000 1.00000
  B5 B 0.30939 0.13159 0.50000 1.00000
  B6 B 0.70247 0.84905 0.50000 1.00000
  C1 C 0.98356 0.64524 0.00000 1.00000
  C2 C 0.35476 0.01644 0.00000 1.00000
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