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HEAS Data Platform · Materials Science Database

B5C7

Alexandria ALEX

Alex-ID: agm006149191 · Space group: P1 (#1)

Basic Information

Formula
B5C7
Alex-ID
agm006149191
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
79.37
ų
Cell a
4.6655
Å
Cell b
4.6464
Å
Cell c
4.6977
Å
α angle
103.29
°
β angle
102.35
°
γ angle
119.68
°

Composition

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

Energy & Stability

Energy above hull
0.4671
eV/atom
Formation energy
0.4140
eV/atom
Corrected total energy
-92.9860
eV
Raw total energy
-92.9860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_184_spg1

Decomposition

B4C C

Computed at

2023-08-18 10:51:19.008510

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: agm006149191).

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 agm006149191
data_agm006149191
_cell_length_a     4.66550
_cell_length_b     4.64641
_cell_length_c     4.69774
_cell_angle_alpha  103.29272
_cell_angle_beta   102.35470
_cell_angle_gamma  119.67652
_cell_volume       79.37488
_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 0.19341 0.85220 0.56559 1.00000
  B2 B 0.99759 0.68585 0.05895 1.00000
  B3 B 0.32023 0.63571 0.00136 1.00000
  B4 B 0.83741 0.16665 0.53579 1.00000
  B5 B 0.72764 0.06739 0.10139 1.00000
  C1 C 0.50481 0.49697 0.49733 1.00000
  C2 C 0.37198 0.36339 0.13251 1.00000
  C3 C 0.23681 0.54526 0.61410 1.00000
  C4 C 0.63898 0.33237 0.00330 1.00000
  C5 C 0.54845 0.22906 0.62278 1.00000
  C6 C 0.00493 0.01234 0.99166 1.00000
  C7 C 0.86776 0.86282 0.62524 1.00000
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