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BC

Alexandria ALEX

Alex-ID: agm006147481 · Space group: I-4m2 (#119)

Basic Information

Formula
BC
Alex-ID
agm006147481
Elements
2
Sites
10
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
69.40
ų
Cell a
9.6996
Å
Cell b
9.6996
Å
Cell c
9.6996
Å
α angle
163.99
°
β angle
163.99
°
γ angle
22.72
°

Composition

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

Energy & Stability

Energy above hull
0.4698
eV/atom
Formation energy
0.4061
eV/atom
Corrected total energy
-75.4456
eV
Raw total energy
-75.4456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_3525_spg44

Decomposition

B4C C

Computed at

2023-08-18 12:19:15.740909

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: agm006147481).

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 agm006147481
data_agm006147481
_cell_length_a     9.69963
_cell_length_b     9.69964
_cell_length_c     9.69964
_cell_angle_alpha  163.99068
_cell_angle_beta   163.99069
_cell_angle_gamma  22.71549
_cell_volume       69.39843
_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 0.80000 0.80000 0.00000 1.00000
  B2 B 0.63904 0.13904 0.50000 1.00000
  B3 B 0.38595 0.38595 1.00000 1.00000
  B4 B 0.46096 0.96096 0.50000 1.00000
  B5 B 0.21405 0.21405 0.00000 1.00000
  C1 C 0.85017 0.35017 0.50000 1.00000
  C2 C 0.59734 0.59734 0.00000 1.00000
  C3 C 0.24983 0.74983 0.50000 1.00000
  C4 C 0.00266 0.00266 1.00000 1.00000
  C5 C 0.05000 0.55000 0.50000 1.00000
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