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HEAS Data Platform · Materials Science Database

B7C5

Alexandria ALEX

Alex-ID: agm006148591 · Space group: P1 (#1)

Basic Information

Formula
B7C5
Alex-ID
agm006148591
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
82.55
ų
Cell a
4.7598
Å
Cell b
4.6381
Å
Cell c
5.5650
Å
α angle
106.98
°
β angle
108.83
°
γ angle
45.51
°

Composition

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

Energy & Stability

Energy above hull
0.4686
eV/atom
Formation energy
0.3942
eV/atom
Corrected total energy
-88.1308
eV
Raw total energy
-88.1308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_172_spg1

Decomposition

B4C C

Computed at

2023-08-18 11:28:23.579916

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: agm006148591).

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 agm006148591
data_agm006148591
_cell_length_a     4.75976
_cell_length_b     4.63808
_cell_length_c     5.56503
_cell_angle_alpha  106.97708
_cell_angle_beta   108.82645
_cell_angle_gamma  45.50734
_cell_volume       82.55323
_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 0.00299 0.98231 0.00547 1.00000
  B2 B 0.29739 0.69606 0.30993 1.00000
  B3 B 0.32497 0.28332 0.13469 1.00000
  B4 B 0.59199 0.15470 0.42789 1.00000
  B5 B 0.64920 0.70599 0.28584 1.00000
  B6 B 0.85628 0.44082 0.56680 1.00000
  B7 B 0.32149 0.36546 0.70794 1.00000
  C1 C 0.02183 0.99724 0.52251 1.00000
  C2 C 0.27658 0.74314 0.73823 1.00000
  C3 C 0.58929 0.05485 0.91214 1.00000
  C4 C 0.66136 0.66653 0.83285 1.00000
  C5 C 0.90664 0.40958 0.05571 1.00000
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