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BC

Alexandria ALEX

Alex-ID: agm006147308 · Space group: P1 (#1)

Basic Information

Formula
BC
Alex-ID
agm006147308
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
67.67
ų
Cell a
4.5901
Å
Cell b
4.4342
Å
Cell c
4.9117
Å
α angle
92.93
°
β angle
102.45
°
γ angle
133.71
°

Composition

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

Energy & Stability

Energy above hull
0.4219
eV/atom
Formation energy
0.3582
eV/atom
Corrected total energy
-75.9250
eV
Raw total energy
-75.9250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3518_spg1

Decomposition

B4C C

Computed at

2023-08-18 12:11:47.066899

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: agm006147308).

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 agm006147308
data_agm006147308
_cell_length_a     4.59014
_cell_length_b     4.43415
_cell_length_c     4.91175
_cell_angle_alpha  92.93213
_cell_angle_beta   102.44783
_cell_angle_gamma  133.71369
_cell_volume       67.66502
_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 0.11142 0.56674 0.74910 1.00000
  B2 B 0.25962 0.76943 0.44165 1.00000
  B3 B 0.39311 0.19439 0.64642 1.00000
  B4 B 0.44819 0.32202 0.29183 1.00000
  B5 B 0.75825 0.01670 0.16671 1.00000
  C1 C 0.62257 0.79378 0.42093 1.00000
  C2 C 0.79233 0.38998 0.17534 1.00000
  C3 C 0.85968 0.57002 0.92021 1.00000
  C4 C 0.97340 0.98020 0.97718 1.00000
  C5 C 0.03143 0.14674 0.71063 1.00000
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