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GeH8

Alexandria ALEX

Alex-ID: agm006250737 · Space group: Pmn2_1 (#31)

Basic Information

Formula
GeH8
Alex-ID
agm006250737
Elements
2
Sites
18
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
195.24
ų
Cell a
5.2877
Å
Cell b
5.2441
Å
Cell c
7.0410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH8
H
16.00 · 88.9%
Ge
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0613
eV/atom
Corrected total energy
-62.1736
eV
Raw total energy
-62.1736
eV

Electronic Structure

Indirect band gap
6.3437
eV
Direct band gap
6.4297
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_2_spg31

Decomposition

GeH8

Computed at

2023-12-27 17:02:20

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: agm006250737).

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 agm006250737
data_agm006250737
_cell_length_a     5.28765
_cell_length_b     5.24415
_cell_length_c     7.04099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.24122
_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
  H1 H 0.00000 0.52156 0.48433 1.00000
  H2 H 0.50000 0.47844 0.98433 1.00000
  H3 H 0.00000 0.99789 0.48487 1.00000
  H4 H 0.50000 0.00211 0.98487 1.00000
  H5 H 0.23610 0.76187 0.23191 1.00000
  H6 H 0.26390 0.23813 0.73191 1.00000
  H7 H 0.73610 0.23813 0.73191 1.00000
  H8 H 0.76390 0.76187 0.23191 1.00000
  H9 H 0.00000 0.70840 0.80806 1.00000
  H10 H 0.50000 0.29160 0.30806 1.00000
  H11 H 0.00000 0.76330 0.90653 1.00000
  H12 H 0.50000 0.23670 0.40653 1.00000
  H13 H 0.00000 0.24723 0.15735 1.00000
  H14 H 0.50000 0.75277 0.65735 1.00000
  H15 H 0.00000 0.28948 0.05530 1.00000
  H16 H 0.50000 0.71052 0.55530 1.00000
  Ge1 Ge 0.00000 0.75926 0.35834 1.00000
  Ge2 Ge 0.50000 0.24074 0.85834 1.00000
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