Navigation

HEAS Data Platform · Materials Science Database

GeB6

Alexandria ALEX

Alex-ID: agm082233656 · Space group: R-3m (#166)

Basic Information

Formula
GeB6
Alex-ID
agm082233656
Elements
2
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
134.31
ų
Cell a
5.3537
Å
Cell b
5.3537
Å
Cell c
5.3537
Å
α angle
71.70
°
β angle
71.70
°
γ angle
71.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeB6
Ge
2.00 · 14.3%
B
12.00 · 85.7%

Energy & Stability

Energy above hull
0.0647
eV/atom
Formation energy
0.0647
eV/atom
Corrected total energy
-88.4581
eV
Raw total energy
-88.4581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_39_spg166

Decomposition

B Ge

Computed at

2025-02-22 18:52:44

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: agm082233656).

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 agm082233656
data_agm082233656
_cell_length_a     5.35372
_cell_length_b     5.35372
_cell_length_c     5.35372
_cell_angle_alpha  71.69888
_cell_angle_beta   71.69888
_cell_angle_gamma  71.69888
_cell_volume       134.31179
_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
  Ge1 Ge 0.36885 0.36885 0.36885 1.00000
  Ge2 Ge 0.63115 0.63115 0.63115 1.00000
  B1 B 0.98580 0.67380 0.98580 1.00000
  B2 B 0.01420 0.32620 0.01420 1.00000
  B3 B 0.67380 0.98580 0.98580 1.00000
  B4 B 0.32620 0.01420 0.01420 1.00000
  B5 B 0.98580 0.98580 0.67380 1.00000
  B6 B 0.01420 0.01420 0.32620 1.00000
  B7 B 0.17653 0.73219 0.17653 1.00000
  B8 B 0.82347 0.26781 0.82347 1.00000
  B9 B 0.73219 0.17653 0.17653 1.00000
  B10 B 0.26781 0.82347 0.82347 1.00000
  B11 B 0.17653 0.17653 0.73219 1.00000
  B12 B 0.82347 0.82347 0.26781 1.00000
Get direct link