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BC5

Alexandria ALEX

Alex-ID: agm005509220 · Space group: P-1 (#2)

Basic Information

Formula
BC5
Alex-ID
agm005509220
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
72.40
ų
Cell a
4.4537
Å
Cell b
4.4611
Å
Cell c
4.4662
Å
α angle
120.01
°
β angle
99.27
°
γ angle
100.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC5
C
10.00 · 83.3%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2994
eV/atom
Formation energy
0.2781
eV/atom
Corrected total energy
-102.2564
eV
Raw total energy
-102.2564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1117
eV
DOS at Fermi level
2.0578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_264_spg2

Decomposition

B4C C

Computed at

2023-03-22 20:31:46

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: agm005509220).

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 agm005509220
data_agm005509220
_cell_length_a     4.45368
_cell_length_b     4.46112
_cell_length_c     4.46621
_cell_angle_alpha  120.01071
_cell_angle_beta   99.26591
_cell_angle_gamma  100.01006
_cell_volume       72.40046
_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
  C1 C 0.68532 0.21625 0.88483 1.00000
  C2 C 0.31468 0.78375 0.11517 1.00000
  C3 C 0.31576 0.09659 0.77239 1.00000
  C4 C 0.68424 0.90341 0.22761 1.00000
  C5 C 0.79861 0.26832 0.60178 1.00000
  C6 C 0.20139 0.73168 0.39822 1.00000
  C7 C 0.68382 0.55992 0.57339 1.00000
  C8 C 0.31618 0.44008 0.42661 1.00000
  C9 C 0.18815 0.06382 0.06311 1.00000
  C10 C 0.81185 0.93618 0.93689 1.00000
  B1 B 0.19004 0.39489 0.73077 1.00000
  B2 B 0.80996 0.60511 0.26923 1.00000
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