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GeH4

Alexandria ALEX

Alex-ID: agm081351925 · Space group: P1 (#1)

Basic Information

Formula
GeH4
Alex-ID
agm081351925
Elements
2
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.18
ų
Cell a
4.1664
Å
Cell b
5.0599
Å
Cell c
7.1192
Å
α angle
115.68
°
β angle
108.73
°
γ angle
87.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH4
Ge
2.00 · 20.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
0.0725
eV/atom
Corrected total energy
-34.4276
eV
Raw total energy
-34.4276
eV

Electronic Structure

Indirect band gap
2.1651
eV
Direct band gap
2.1925
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_585_spg2

Decomposition

GeH8 Ge

Computed at

2025-05-29 16:57:35

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: agm081351925).

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 agm081351925
data_agm081351925
_cell_length_a     4.16635
_cell_length_b     5.05990
_cell_length_c     7.11923
_cell_angle_alpha  115.68489
_cell_angle_beta   108.73059
_cell_angle_gamma  87.83161
_cell_volume       127.18397
_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 0.89038 0.44548 0.82690 1.00000
  Ge2 Ge 0.36705 0.58084 0.60366 1.00000
  H1 H 0.52289 0.20239 0.08281 1.00000
  H2 H 0.20417 0.63177 0.81318 1.00000
  H3 H 0.58393 0.85131 0.34661 1.00000
  H4 H 0.01692 0.62241 0.08298 1.00000
  H5 H 0.00936 0.13597 0.77424 1.00000
  H6 H 0.68980 0.19808 0.16343 1.00000
  H7 H 0.76049 0.83973 0.33880 1.00000
  H8 H 0.20501 0.24203 0.46739 1.00000
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