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BC11

Alexandria ALEX

Alex-ID: agm006148482 · Space group: C2 (#5)

Basic Information

Formula
BC11
Alex-ID
agm006148482
Elements
2
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
70.28
ų
Cell a
4.4159
Å
Cell b
4.4159
Å
Cell c
5.0746
Å
α angle
106.61
°
β angle
106.61
°
γ angle
48.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BC11
B
1.00 · 8.3%
C
11.00 · 91.7%

Energy & Stability

Energy above hull
0.2248
eV/atom
Formation energy
0.2142
eV/atom
Corrected total energy
-105.5703
eV
Raw total energy
-105.5703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_33_spg5

Decomposition

B4C C

Computed at

2023-08-18 11:49:42.209761

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: agm006148482).

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 agm006148482
data_agm006148482
_cell_length_a     4.41590
_cell_length_b     4.41590
_cell_length_c     5.07458
_cell_angle_alpha  106.60687
_cell_angle_beta   106.60687
_cell_angle_gamma  48.40826
_cell_volume       70.28079
_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 0.99450 0.00550 1.00000 1.00000
  C1 C 0.26221 0.73964 0.25588 1.00000
  C2 C 0.33085 0.33558 0.16749 1.00000
  C3 C 0.58518 0.08024 0.41691 1.00000
  C4 C 0.66673 0.66770 0.33483 1.00000
  C5 C 0.91976 0.41482 0.58309 1.00000
  C6 C 0.99940 0.00060 0.50000 1.00000
  C7 C 0.26036 0.73779 0.74412 1.00000
  C8 C 0.33230 0.33327 0.66517 1.00000
  C9 C 0.57135 0.08704 0.91383 1.00000
  C10 C 0.66442 0.66915 0.83251 1.00000
  C11 C 0.91296 0.42865 0.08617 1.00000
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