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GeH4

Alexandria ALEX

Alex-ID: agm075574446 · Space group: P1 (#1)

Basic Information

Formula
GeH4
Alex-ID
agm075574446
Elements
2
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
207.01
ų
Cell a
7.3821
Å
Cell b
4.6879
Å
Cell c
7.4289
Å
α angle
100.73
°
β angle
116.82
°
γ angle
105.24
°

Composition

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

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.0076
eV/atom
Corrected total energy
-52.8428
eV
Raw total energy
-52.8428
eV

Electronic Structure

Indirect band gap
5.6229
eV
Direct band gap
5.6229
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2333_spg1

Decomposition

GeH8 Ge

Computed at

2025-05-28 01:44:37

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: agm075574446).

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 agm075574446
data_agm075574446
_cell_length_a     7.38205
_cell_length_b     4.68785
_cell_length_c     7.42887
_cell_angle_alpha  100.73221
_cell_angle_beta   116.82403
_cell_angle_gamma  105.24220
_cell_volume       207.01085
_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 0.35668 0.85344 0.35546 1.00000
  Ge2 Ge 0.00337 0.57776 0.65473 1.00000
  Ge3 Ge 0.64011 0.56841 0.99003 1.00000
  H1 H 0.43369 0.99138 0.21842 1.00000
  H2 H 0.55655 0.95226 0.58308 1.00000
  H3 H 0.24719 0.49219 0.25334 1.00000
  H4 H 0.19067 0.98261 0.36790 1.00000
  H5 H 0.97600 0.39004 0.44521 1.00000
  H6 H 0.79489 0.64093 0.60279 1.00000
  H7 H 0.20281 0.89400 0.76579 1.00000
  H8 H 0.03897 0.38660 0.80474 1.00000
  H9 H 0.45229 0.49678 0.76051 1.00000
  H10 H 0.54328 0.42282 0.11170 1.00000
  H11 H 0.76336 0.92704 0.10673 1.00000
  H12 H 0.80015 0.42376 0.97958 1.00000
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