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HEAS Data Platform · Materials Science Database

B5C7

Alexandria ALEX

Alex-ID: agm006148441 · Space group: C2 (#5)

Basic Information

Formula
B5C7
Alex-ID
agm006148441
Elements
2
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
79.42
ų
Cell a
6.1498
Å
Cell b
6.1498
Å
Cell c
3.6902
Å
α angle
90.33
°
β angle
90.33
°
γ angle
145.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B5C7
B
5.00 · 41.7%
C
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3757
eV/atom
Formation energy
0.3225
eV/atom
Corrected total energy
-94.0838
eV
Raw total energy
-94.0838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_170_spg1

Decomposition

B4C C

Computed at

2023-08-18 10:42:48.154555

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: agm006148441).

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 agm006148441
data_agm006148441
_cell_length_a     6.14981
_cell_length_b     6.14981
_cell_length_c     3.69017
_cell_angle_alpha  90.32503
_cell_angle_beta   90.32502
_cell_angle_gamma  145.30835
_cell_volume       79.41922
_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 0.18880 0.81120 0.50000 1.00000
  B2 B 0.79776 0.64921 0.22301 1.00000
  B3 B 0.32962 0.67038 1.00000 1.00000
  B4 B 0.82771 0.17229 0.50000 1.00000
  B5 B 0.35079 0.20224 0.77699 1.00000
  C1 C 0.49487 0.50513 0.50000 1.00000
  C2 C 0.17493 0.32634 0.24803 1.00000
  C3 C 0.98591 0.49248 0.76188 1.00000
  C4 C 0.50752 0.01409 0.23812 1.00000
  C5 C 0.67465 0.32535 0.00000 1.00000
  C6 C 0.99377 0.00623 1.00000 1.00000
  C7 C 0.67366 0.82507 0.75197 1.00000
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