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GeB

Alexandria ALEX

Alex-ID: agm002107929 · Space group: Amm2 (#38)

Basic Information

Formula
GeB
Alex-ID
agm002107929
Elements
2
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
55.21
ų
Cell a
2.9646
Å
Cell b
2.9705
Å
Cell c
7.1687
Å
α angle
89.78
°
β angle
89.94
°
γ angle
60.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeB
Ge
2.00 · 50.0%
B
2.00 · 50.0%

Energy & Stability

Energy above hull
0.4343
eV/atom
Formation energy
0.4343
eV/atom
Corrected total energy
-20.8523
eV
Raw total energy
-20.8523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
1.7954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_782_spg2

Decomposition

B Ge

Computed at

2021-09-27 14:30:54

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: agm002107929).

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 agm002107929
data_agm002107929
_cell_length_a     2.96459
_cell_length_b     2.97055
_cell_length_c     7.16873
_cell_angle_alpha  89.78387
_cell_angle_beta   89.94214
_cell_angle_gamma  60.98364
_cell_volume       55.20642
_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 0.23742 0.83024 0.60923 1.00000
  Ge2 Ge 0.23757 0.83518 0.01168 1.00000
  B1 B 0.25143 0.86059 0.31047 1.00000
  B2 B 0.58883 0.19866 0.31041 1.00000
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