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K2GeH6Pd

Alexandria ALEX

Alex-ID: agm007619618 · Space group: Cm (#8)

Basic Information

Formula
K2GeH6Pd
Alex-ID
agm007619618
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
139.44
ų
Cell a
5.2708
Å
Cell b
5.2708
Å
Cell c
6.3471
Å
α angle
63.84
°
β angle
63.84
°
γ angle
87.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2GeH6Pd
K
2.00 · 20.0%
Ge
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.2066
eV/atom
Corrected total energy
-33.5191
eV
Raw total energy
-33.5191
eV

Electronic Structure

Indirect band gap
0.6162
eV
Direct band gap
1.0440
eV
DOS at Fermi level
-0.0338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_246_spg1

Decomposition

GePd K2H6Pd KGeH3

Computed at

2024-02-07 22:07:10

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: agm007619618).

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 agm007619618
data_agm007619618
_cell_length_a     5.27082
_cell_length_b     5.27082
_cell_length_c     6.34710
_cell_angle_alpha  63.83944
_cell_angle_beta   63.83944
_cell_angle_gamma  87.68339
_cell_volume       139.43795
_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 0.37180 0.86700 0.05556 1.00000
  K2 K 0.86700 0.37180 0.05556 1.00000
  Ge1 Ge 0.09855 0.09855 0.58906 1.00000
  H1 H 0.32709 0.32709 0.57432 1.00000
  H2 H 0.38574 0.84972 0.56746 1.00000
  H3 H 0.24832 0.24832 0.27052 1.00000
  H4 H 0.84972 0.38574 0.56746 1.00000
  H5 H 0.79156 0.79156 0.21632 1.00000
  H6 H 0.45912 0.45912 0.87726 1.00000
  Pd1 Pd 0.61630 0.61630 0.54968 1.00000
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