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Be(B6C)2

Alexandria ALEX

Alex-ID: agm005233218 · Space group: R-3m (#166)

Basic Information

Formula
Be(B6C)2
Alex-ID
agm005233218
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
112.13
ų
Cell a
5.2398
Å
Cell b
5.2398
Å
Cell c
5.2398
Å
α angle
64.67
°
β angle
64.67
°
γ angle
64.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(B6C)2
Be
1.00 · 6.7%
B
12.00 · 80.0%
C
2.00 · 13.3%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.0359
eV/atom
Corrected total energy
-102.8423
eV
Raw total energy
-102.8423
eV

Electronic Structure

Indirect band gap
0.0890
eV
Direct band gap
0.1676
eV
DOS at Fermi level
3.8600
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB2C12_60_spg166

Decomposition

B13C2 BeB2 B4C

Computed at

2023-05-06 21:20:41.703042

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: agm005233218).

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 agm005233218
data_agm005233218
_cell_length_a     5.23975
_cell_length_b     5.23975
_cell_length_c     5.23975
_cell_angle_alpha  64.67419
_cell_angle_beta   64.67419
_cell_angle_gamma  64.67419
_cell_volume       112.13491
_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
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  B1 B 0.19665 0.67922 0.19665 1.00000
  B2 B 0.19665 0.19665 0.67922 1.00000
  B3 B 0.67922 0.19665 0.19665 1.00000
  B4 B 0.80335 0.32078 0.80335 1.00000
  B5 B 0.80335 0.80335 0.32078 1.00000
  B6 B 0.32078 0.80335 0.80335 1.00000
  B7 B 0.00326 0.33206 0.00326 1.00000
  B8 B 0.00326 0.00326 0.33206 1.00000
  B9 B 0.33206 0.00326 0.00326 1.00000
  B10 B 0.99674 0.66794 0.99674 1.00000
  B11 B 0.99674 0.99674 0.66794 1.00000
  B12 B 0.66794 0.99674 0.99674 1.00000
  C1 C 0.63506 0.63506 0.63506 1.00000
  C2 C 0.36494 0.36494 0.36494 1.00000
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