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HEAS Data Platform · Materials Science Database

B3C7

Alexandria ALEX

Alex-ID: agm006147196 · Space group: Cm (#8)

Basic Information

Formula
B3C7
Alex-ID
agm006147196
Elements
2
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
63.08
ų
Cell a
4.5982
Å
Cell b
4.5982
Å
Cell c
6.4525
Å
α angle
62.76
°
β angle
62.76
°
γ angle
31.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B3C7
B
3.00 · 30.0%
C
7.00 · 70.0%

Energy & Stability

Energy above hull
0.3605
eV/atom
Formation energy
0.3222
eV/atom
Corrected total energy
-81.3771
eV
Raw total energy
-81.3771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B7_92_spg8

Decomposition

B4C C

Computed at

2023-08-18 15:41:16.187983

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: agm006147196).

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 agm006147196
data_agm006147196
_cell_length_a     4.59820
_cell_length_b     4.59820
_cell_length_c     6.45249
_cell_angle_alpha  62.75753
_cell_angle_beta   62.75753
_cell_angle_gamma  31.71818
_cell_volume       63.08405
_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 0.98119 0.98119 0.02396 1.00000
  B2 B 0.61955 0.61955 0.82579 1.00000
  B3 B 0.39300 0.39300 0.39806 1.00000
  C1 C 0.79011 0.79011 0.05894 1.00000
  C2 C 0.81291 0.81291 0.79478 1.00000
  C3 C 0.60089 0.60089 0.58160 1.00000
  C4 C 0.40776 0.40776 0.66740 1.00000
  C5 C 0.19397 0.19397 0.44855 1.00000
  C6 C 0.19282 0.19282 0.19683 1.00000
  C7 C 0.00780 0.00780 0.25408 1.00000
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