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HEAS Data Platform · Materials Science Database

B5C7

Alexandria ALEX

Alex-ID: agm006149248 · Space group: P1 (#1)

Basic Information

Formula
B5C7
Alex-ID
agm006149248
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
75.99
ų
Cell a
4.2181
Å
Cell b
4.9475
Å
Cell c
4.6437
Å
α angle
94.66
°
β angle
98.55
°
γ angle
125.81
°

Composition

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

Energy & Stability

Energy above hull
0.4453
eV/atom
Formation energy
0.3922
eV/atom
Corrected total energy
-93.2479
eV
Raw total energy
-93.2479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_185_spg1

Decomposition

B4C C

Computed at

2023-08-18 10:59:45.827949

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: agm006149248).

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 agm006149248
data_agm006149248
_cell_length_a     4.21809
_cell_length_b     4.94752
_cell_length_c     4.64365
_cell_angle_alpha  94.65614
_cell_angle_beta   98.54694
_cell_angle_gamma  125.81057
_cell_volume       75.98879
_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 0.03985 0.74497 0.15899 1.00000
  B2 B 0.46348 0.45877 0.48680 1.00000
  B3 B 0.20539 0.58237 0.65296 1.00000
  B4 B 0.86220 0.15396 0.47666 1.00000
  B5 B 0.66641 0.29555 0.96999 1.00000
  C1 C 0.16575 0.84982 0.51647 1.00000
  C2 C 0.40058 0.40171 0.12135 1.00000
  C3 C 0.31131 0.64522 0.00964 1.00000
  C4 C 0.70054 0.02245 0.11432 1.00000
  C5 C 0.56403 0.21442 0.61443 1.00000
  C6 C 0.00850 0.00853 0.98939 1.00000
  C7 C 0.86197 0.87223 0.63901 1.00000
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