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B5C

Alexandria ALEX

Alex-ID: agm006149376 · Space group: P-1 (#2)

Basic Information

Formula
B5C
Alex-ID
agm006149376
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
82.24
ų
Cell a
4.6324
Å
Cell b
5.3898
Å
Cell c
4.3385
Å
α angle
78.47
°
β angle
111.60
°
γ angle
125.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B5C
B
10.00 · 83.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4642
eV/atom
Formation energy
0.3752
eV/atom
Corrected total energy
-80.7195
eV
Raw total energy
-80.7195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0728
eV
DOS at Fermi level
0.9133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_789_spg2

Decomposition

B13C2 B4C

Computed at

2023-08-18 11:11:34.498948

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: agm006149376).

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 agm006149376
data_agm006149376
_cell_length_a     4.63244
_cell_length_b     5.38977
_cell_length_c     4.33848
_cell_angle_alpha  78.47121
_cell_angle_beta   111.60205
_cell_angle_gamma  125.24545
_cell_volume       82.24073
_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 0.14891 0.90103 0.45322 1.00000
  B2 B 0.07217 0.63046 0.18836 1.00000
  B3 B 0.46950 0.57788 0.43664 1.00000
  B4 B 0.39276 0.30730 0.17178 1.00000
  B5 B 0.39483 0.66222 0.01505 1.00000
  B6 B 0.14684 0.54611 0.60995 1.00000
  B7 B 0.88463 0.15710 0.65405 1.00000
  B8 B 0.65704 0.05123 0.97095 1.00000
  B9 B 0.60035 0.28119 0.62652 1.00000
  B10 B 0.94132 0.92715 0.99848 1.00000
  C1 C 0.67214 0.32722 0.02308 1.00000
  C2 C 0.86953 0.88112 0.60192 1.00000
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