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BC

Alexandria ALEX

Alex-ID: agm006147362 · Space group: Cm (#8)

Basic Information

Formula
BC
Alex-ID
agm006147362
Elements
2
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
67.20
ų
Cell a
6.8887
Å
Cell b
6.8203
Å
Cell c
6.8203
Å
α angle
159.20
°
β angle
143.74
°
γ angle
42.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC
B
5.00 · 50.0%
C
5.00 · 50.0%

Energy & Stability

Energy above hull
0.4301
eV/atom
Formation energy
0.3663
eV/atom
Corrected total energy
-75.8435
eV
Raw total energy
-75.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3522_spg8

Decomposition

B4C C

Computed at

2023-08-18 12:15:46.791764

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: agm006147362).

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 agm006147362
data_agm006147362
_cell_length_a     6.88867
_cell_length_b     6.82030
_cell_length_c     6.82030
_cell_angle_alpha  159.19516
_cell_angle_beta   143.74309
_cell_angle_gamma  42.11364
_cell_volume       67.20119
_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 0.04635 0.00127 0.04508 1.00000
  B2 B 0.76103 0.51488 0.24615 1.00000
  B3 B 0.23938 0.20428 0.03511 1.00000
  B4 B 0.91418 0.69819 0.21599 1.00000
  B5 B 0.35108 0.37866 0.97243 1.00000
  C1 C 0.12156 0.89231 0.22925 1.00000
  C2 C 0.56568 0.59570 0.96999 1.00000
  C3 C 0.37555 0.10310 0.27245 1.00000
  C4 C 0.78718 0.80364 0.98354 1.00000
  C5 C 0.58801 0.30799 0.28001 1.00000
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