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HEAS Data Platform · Materials Science Database

B7C3

Alexandria ALEX

Alex-ID: agm006147334 · Space group: C2 (#5)

Basic Information

Formula
B7C3
Alex-ID
agm006147334
Elements
2
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
66.68
ų
Cell a
5.2298
Å
Cell b
5.2298
Å
Cell c
4.5028
Å
α angle
110.81
°
β angle
83.21
°
γ angle
142.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B7C3
B
7.00 · 70.0%
C
3.00 · 30.0%

Energy & Stability

Energy above hull
0.5180
eV/atom
Formation energy
0.4288
eV/atom
Corrected total energy
-70.1257
eV
Raw total energy
-70.1257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_105_spg5

Decomposition

B4C C

Computed at

2023-08-18 11:09:36.790127

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: agm006147334).

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 agm006147334
data_agm006147334
_cell_length_a     5.22979
_cell_length_b     5.22979
_cell_length_c     4.50284
_cell_angle_alpha  110.80956
_cell_angle_beta   83.20841
_cell_angle_gamma  142.74406
_cell_volume       66.68225
_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 0.21954 0.61281 0.86583 1.00000
  B2 B 0.26841 0.76075 0.53724 1.00000
  B3 B 0.34698 0.15371 0.53417 1.00000
  B4 B 0.42664 0.35296 0.23578 1.00000
  B5 B 0.71718 0.99086 0.16422 1.00000
  B6 B 0.80940 0.40940 0.20000 1.00000
  B7 B 0.82351 0.53117 0.86276 1.00000
  C1 C 0.62127 0.82003 0.44342 1.00000
  C2 C 0.97661 0.97785 0.95658 1.00000
  C3 C 0.04045 0.14045 0.70000 1.00000
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