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GeH4

Alexandria ALEX

Alex-ID: agm075956933 · Space group: P1 (#1)

Basic Information

Formula
GeH4
Alex-ID
agm075956933
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
192.33
ų
Cell a
6.8694
Å
Cell b
7.6609
Å
Cell c
6.5888
Å
α angle
121.18
°
β angle
80.85
°
γ angle
136.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeH4
Ge
3.00 · 20.0%
H
12.00 · 80.0%

Energy & Stability

Energy above hull
0.1036
eV/atom
Formation energy
0.0484
eV/atom
Corrected total energy
-52.0026
eV
Raw total energy
-52.0026
eV

Electronic Structure

Indirect band gap
2.1056
eV
Direct band gap
2.2177
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2701_spg1

Decomposition

GeH8 Ge

Computed at

2025-06-15 11:24:12

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: agm075956933).

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 agm075956933
data_agm075956933
_cell_length_a     6.86936
_cell_length_b     7.66086
_cell_length_c     6.58881
_cell_angle_alpha  121.18099
_cell_angle_beta   80.84894
_cell_angle_gamma  135.99830
_cell_volume       192.33390
_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 0.32885 0.74562 0.25703 1.00000
  Ge2 Ge 0.88898 0.41765 0.72434 1.00000
  Ge3 Ge 0.39615 0.66003 0.84309 1.00000
  H1 H 0.05755 0.01798 0.25176 1.00000
  H2 H 0.66949 0.32533 0.86968 1.00000
  H3 H 0.57465 0.50114 0.36001 1.00000
  H4 H 0.13645 0.10741 0.78126 1.00000
  H5 H 0.90557 0.88692 0.14942 1.00000
  H6 H 0.57817 0.42329 0.23120 1.00000
  H7 H 0.23243 0.53451 0.32766 1.00000
  H8 H 0.69104 0.05121 0.46391 1.00000
  H9 H 0.20758 0.86639 0.39972 1.00000
  H10 H 0.82778 0.49917 0.59185 1.00000
  H11 H 0.50862 0.97263 0.95067 1.00000
  H12 H 0.99668 0.99073 0.79841 1.00000
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