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KGeH6Pt

Alexandria ALEX

Alex-ID: agm007659834 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KGeH6Pt
Alex-ID
agm007659834
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.86
ų
Cell a
4.6298
Å
Cell b
4.6850
Å
Cell c
5.7340
Å
α angle
90.98
°
β angle
103.83
°
γ angle
101.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGeH6Pt
K
1.00 · 11.1%
Ge
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
-0.1314
eV/atom
Corrected total energy
-32.4284
eV
Raw total energy
-32.4284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_670_spg1

Decomposition

K2H8Pt GeH8 Ge3Pt2

Computed at

2024-02-07 20:54:19

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: agm007659834).

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 agm007659834
data_agm007659834
_cell_length_a     4.62977
_cell_length_b     4.68499
_cell_length_c     5.73401
_cell_angle_alpha  90.97575
_cell_angle_beta   103.82875
_cell_angle_gamma  101.95513
_cell_volume       117.85838
_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 0.98770 0.98582 0.05270 1.00000
  Ge1 Ge 0.29663 0.67541 0.64497 1.00000
  H1 H 0.40758 0.03401 0.50545 1.00000
  H2 H 0.40289 0.54483 0.38643 1.00000
  H3 H 0.94946 0.64029 0.42391 1.00000
  H4 H 0.59614 0.25255 0.19318 1.00000
  H5 H 0.91876 0.12877 0.52351 1.00000
  H6 H 0.76376 0.40027 0.78286 1.00000
  Pt1 Pt 0.67689 0.33783 0.48708 1.00000
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