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HEAS Data Platform · Materials Science Database

B7C5

Alexandria ALEX

Alex-ID: agm006148404 · Space group: P1 (#1)

Basic Information

Formula
B7C5
Alex-ID
agm006148404
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
79.48
ų
Cell a
5.7107
Å
Cell b
5.6083
Å
Cell c
3.4182
Å
α angle
85.76
°
β angle
93.96
°
γ angle
133.26
°

Composition

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

Energy & Stability

Energy above hull
0.4750
eV/atom
Formation energy
0.4006
eV/atom
Corrected total energy
-88.0538
eV
Raw total energy
-88.0538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_231_spg1

Decomposition

B4C C

Computed at

2023-08-18 11:28:33.271205

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: agm006148404).

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 agm006148404
data_agm006148404
_cell_length_a     5.71074
_cell_length_b     5.60831
_cell_length_c     3.41821
_cell_angle_alpha  85.76041
_cell_angle_beta   93.96024
_cell_angle_gamma  133.26261
_cell_volume       79.47977
_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 0.23634 0.87755 0.52192 1.00000
  B2 B 0.86932 0.65881 0.24026 1.00000
  B3 B 0.51820 0.52715 0.50000 1.00000
  B4 B 0.12273 0.28178 0.27933 1.00000
  B5 B 0.37141 0.69282 0.01290 1.00000
  B6 B 0.96857 0.49186 0.72025 1.00000
  B7 B 0.60051 0.30209 0.99306 1.00000
  C1 C 0.80383 0.14665 0.50939 1.00000
  C2 C 0.51984 0.01452 0.24770 1.00000
  C3 C 0.28615 0.16007 0.72222 1.00000
  C4 C 0.00023 0.98891 0.99746 1.00000
  C5 C 0.70287 0.85779 0.75551 1.00000
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