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KGeH5

Alexandria ALEX

Alex-ID: agm007357536 · Space group: Ima2 (#46)

Basic Information

Formula
KGeH5
Alex-ID
agm007357536
Elements
3
Sites
14
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
176.81
ų
Cell a
6.4348
Å
Cell b
6.4348
Å
Cell c
6.4348
Å
α angle
132.30
°
β angle
109.04
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGeH5
K
2.00 · 14.3%
Ge
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1614
eV/atom
Formation energy
-0.0065
eV/atom
Corrected total energy
-43.9274
eV
Raw total energy
-43.9274
eV

Electronic Structure

Indirect band gap
1.5250
eV
Direct band gap
2.0097
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_406_spg15

Decomposition

KH7 GeH8 KGeH3

Computed at

2024-03-05 12:28:20.723548

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: agm007357536).

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 agm007357536
data_agm007357536
_cell_length_a     6.43483
_cell_length_b     6.43483
_cell_length_c     6.43483
_cell_angle_alpha  132.29676
_cell_angle_beta   109.03887
_cell_angle_gamma  90.04697
_cell_volume       176.80911
_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
  K1 K 0.00000 0.23232 0.23232 1.00000
  K2 K 0.50000 0.73232 0.23232 1.00000
  Ge1 Ge 0.33568 0.00135 0.83703 1.00000
  Ge2 Ge 0.66432 0.50135 0.66567 1.00000
  H1 H 0.19464 0.83740 0.88753 1.00000
  H2 H 0.45897 0.32069 0.27966 1.00000
  H3 H 0.44987 0.33740 0.64276 1.00000
  H4 H 0.55013 0.19289 0.88753 1.00000
  H5 H 0.77309 0.23316 0.50625 1.00000
  H6 H 0.54103 0.82069 0.86172 1.00000
  H7 H 0.80536 0.69289 0.64276 1.00000
  H8 H 0.84280 0.68206 0.02486 1.00000
  H9 H 0.22691 0.73316 0.46007 1.00000
  H10 H 0.15720 0.18206 0.83925 1.00000
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