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HEAS Data Platform · Materials Science Database

B5C7

Alexandria ALEX

Alex-ID: agm006147647 · Space group: Cm (#8)

Basic Information

Formula
B5C7
Alex-ID
agm006147647
Elements
2
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
84.13
ų
Cell a
7.2233
Å
Cell b
7.0983
Å
Cell c
7.0983
Å
α angle
158.25
°
β angle
141.31
°
γ angle
44.72
°

Composition

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

Energy & Stability

Energy above hull
0.4471
eV/atom
Formation energy
0.3940
eV/atom
Corrected total energy
-93.2264
eV
Raw total energy
-93.2264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_160_spg8

Decomposition

B4C C

Computed at

2023-08-18 10:40:11.717855

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: agm006147647).

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 agm006147647
data_agm006147647
_cell_length_a     7.22335
_cell_length_b     7.09828
_cell_length_c     7.09828
_cell_angle_alpha  158.25338
_cell_angle_beta   141.30934
_cell_angle_gamma  44.71658
_cell_volume       84.13109
_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 0.07459 0.34235 0.73224 1.00000
  B2 B 0.52107 0.27744 0.24363 1.00000
  B3 B 0.09956 0.01314 0.08642 1.00000
  B4 B 0.55179 0.95067 0.60112 1.00000
  B5 B 0.99022 0.66616 0.32405 1.00000
  C1 C 0.50068 0.16111 0.33957 1.00000
  C2 C 0.14027 0.12720 0.01307 1.00000
  C3 C 0.48095 0.83049 0.65046 1.00000
  C4 C 0.10385 0.78951 0.31434 1.00000
  C5 C 0.62183 0.62364 0.99819 1.00000
  C6 C 0.52226 0.50706 0.01520 1.00000
  C7 C 0.14292 0.46123 0.68169 1.00000
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