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BC

Alexandria ALEX

Alex-ID: agm006149902 · Space group: Cm (#8)

Basic Information

Formula
BC
Alex-ID
agm006149902
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
77.69
ų
Cell a
4.4464
Å
Cell b
4.4464
Å
Cell c
8.7076
Å
α angle
121.01
°
β angle
121.01
°
γ angle
32.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC
B
6.00 · 50.0%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3998
eV/atom
Formation energy
0.3360
eV/atom
Corrected total energy
-91.3754
eV
Raw total energy
-91.3754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1653
eV
DOS at Fermi level
1.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3592_spg12

Decomposition

B4C C

Computed at

2023-08-18 12:40:21.256881

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: agm006149902).

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 agm006149902
data_agm006149902
_cell_length_a     4.44637
_cell_length_b     4.44637
_cell_length_c     8.70761
_cell_angle_alpha  121.01393
_cell_angle_beta   121.01393
_cell_angle_gamma  32.32758
_cell_volume       77.69160
_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 0.63449 0.63449 0.34012 1.00000
  B2 B 0.45032 0.45032 0.39384 1.00000
  B3 B 0.37072 0.37072 0.17303 1.00000
  B4 B 0.17801 0.17801 0.21073 1.00000
  B5 B 0.85955 0.85955 0.01776 1.00000
  B6 B 0.52175 0.52175 0.86520 1.00000
  C1 C 0.03474 0.03474 0.99310 1.00000
  C2 C 0.67834 0.67834 0.81169 1.00000
  C3 C 0.32130 0.32130 0.66147 1.00000
  C4 C 0.16612 0.16612 0.70565 1.00000
  C5 C 0.97271 0.97271 0.52214 1.00000
  C6 C 0.81196 0.81196 0.55528 1.00000
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