Navigation

HEAS Data Platform · Materials Science Database

B7C5

Alexandria ALEX

Alex-ID: agm006148564 · Space group: P1 (#1)

Basic Information

Formula
B7C5
Alex-ID
agm006148564
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
83.09
ų
Cell a
4.9242
Å
Cell b
4.4941
Å
Cell c
5.3897
Å
α angle
102.32
°
β angle
105.36
°
γ angle
46.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B7C5
B
7.00 · 58.3%
C
5.00 · 41.7%

Energy & Stability

Energy above hull
0.4442
eV/atom
Formation energy
0.3698
eV/atom
Corrected total energy
-88.4237
eV
Raw total energy
-88.4237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_235_spg1

Decomposition

B4C C

Computed at

2023-08-18 11:27:46.909897

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: agm006148564).

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 agm006148564
data_agm006148564
_cell_length_a     4.92424
_cell_length_b     4.49410
_cell_length_c     5.38969
_cell_angle_alpha  102.32295
_cell_angle_beta   105.35877
_cell_angle_gamma  46.31491
_cell_volume       83.09282
_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 0.91112 0.04311 0.06874 1.00000
  B2 B 0.29931 0.66688 0.30708 1.00000
  B3 B 0.31387 0.24926 0.13835 1.00000
  B4 B 0.54698 0.18850 0.44162 1.00000
  B5 B 0.68695 0.67626 0.31825 1.00000
  B6 B 0.96522 0.09188 0.47180 1.00000
  B7 B 0.36552 0.64890 0.66006 1.00000
  C1 C 0.94704 0.45088 0.60452 1.00000
  C2 C 0.30903 0.36903 0.70121 1.00000
  C3 C 0.56631 0.06886 0.91365 1.00000
  C4 C 0.69028 0.64918 0.81566 1.00000
  C5 C 0.89837 0.39725 0.05906 1.00000
Get direct link