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Ge

Alexandria ALEX

Alex-ID: agm005490759 · Space group: Ia-3 (#206)

Alexandria Database API

Basic Information

Formula
Ge
Alex-ID
agm005490759
Elements
1
Sites
8
Space group
Ia-3 (#206)
Crystal system
cubic
Volume
174.87
ų
Cell a
6.1016
Å
Cell b
6.1016
Å
Cell c
6.1016
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge
Ge
8.00 · 100.0%

Energy & Stability

Energy above hull
0.1398
eV/atom
Formation energy
0.1398
eV/atom
Corrected total energy
-35.8204
eV
Raw total energy
-35.8203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
1.6475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_390_spg206

Decomposition

Ge

Computed at

2023-03-18 23:05:09.020203

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: agm005490759).

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 agm005490759
data_agm005490759
_cell_length_a     6.10163
_cell_length_b     6.10163
_cell_length_c     6.10163
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       174.87003
_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 0.00000 0.79698 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.79698 1.00000
  Ge3 Ge 0.79698 0.50000 0.00000 1.00000
  Ge4 Ge 0.70302 0.70302 0.70302 1.00000
  Ge5 Ge 0.00000 0.20302 0.50000 1.00000
  Ge6 Ge 0.50000 0.00000 0.20302 1.00000
  Ge7 Ge 0.20302 0.50000 0.00000 1.00000
  Ge8 Ge 0.29698 0.29698 0.29698 1.00000
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