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HEAS Data Platform · Materials Science Database

B5C7

Alexandria ALEX

Alex-ID: agm006148595 · Space group: C2 (#5)

Basic Information

Formula
B5C7
Alex-ID
agm006148595
Elements
2
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
79.16
ų
Cell a
4.6304
Å
Cell b
4.6305
Å
Cell c
5.2509
Å
α angle
106.72
°
β angle
106.72
°
γ angle
47.79
°

Composition

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

Energy & Stability

Energy above hull
0.4733
eV/atom
Formation energy
0.4202
eV/atom
Corrected total energy
-92.9117
eV
Raw total energy
-92.9117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_172_spg1

Decomposition

B4C C

Computed at

2023-08-18 10:46:39.443723

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: agm006148595).

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 agm006148595
data_agm006148595
_cell_length_a     4.63042
_cell_length_b     4.63046
_cell_length_c     5.25087
_cell_angle_alpha  106.71564
_cell_angle_beta   106.71539
_cell_angle_gamma  47.79455
_cell_volume       79.16115
_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 0.98821 0.00897 0.00021 1.00000
  B2 B 0.32294 0.33966 0.16709 1.00000
  B3 B 0.66828 0.66505 0.33333 1.00000
  B4 B 0.99368 0.01040 0.49958 1.00000
  B5 B 0.32437 0.34513 0.66646 1.00000
  C1 C 0.25633 0.73693 0.24973 1.00000
  C2 C 0.59641 0.07699 0.41693 1.00000
  C3 C 0.91009 0.42630 0.59782 1.00000
  C4 C 0.27598 0.74194 0.75186 1.00000
  C5 C 0.59139 0.05735 0.91481 1.00000
  C6 C 0.66529 0.66805 0.83333 1.00000
  C7 C 0.90703 0.42324 0.06884 1.00000
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