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HEAS Data Platform · Materials Science Database

B7C5

Alexandria ALEX

Alex-ID: agm006149286 · Space group: P1 (#1)

Basic Information

Formula
B7C5
Alex-ID
agm006149286
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.79
ų
Cell a
4.8466
Å
Cell b
4.8145
Å
Cell c
4.6159
Å
α angle
109.97
°
β angle
97.53
°
γ angle
116.98
°

Composition

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

Energy & Stability

Energy above hull
0.5089
eV/atom
Formation energy
0.4345
eV/atom
Corrected total energy
-87.6474
eV
Raw total energy
-87.6474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_256_spg1

Decomposition

B4C C

Computed at

2023-08-18 11:41:13.468508

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: agm006149286).

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 agm006149286
data_agm006149286
_cell_length_a     4.84656
_cell_length_b     4.81446
_cell_length_c     4.61592
_cell_angle_alpha  109.96904
_cell_angle_beta   97.52800
_cell_angle_gamma  116.98292
_cell_volume       84.78992
_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 0.00454 0.66909 0.38952 1.00000
  B2 B 0.02427 0.71109 0.02080 1.00000
  B3 B 0.53199 0.50260 0.52105 1.00000
  B4 B 0.36453 0.66068 0.04731 1.00000
  B5 B 0.13621 0.51783 0.63501 1.00000
  B6 B 0.82511 0.14903 0.19070 1.00000
  B7 B 0.65873 0.34401 0.02419 1.00000
  C1 C 0.36424 0.36781 0.13812 1.00000
  C2 C 0.78440 0.09433 0.49833 1.00000
  C3 C 0.67132 0.31902 0.68682 1.00000
  C4 C 0.02634 0.03523 0.98210 1.00000
  C5 C 0.85833 0.87927 0.61605 1.00000
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