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K3Ge7HO20

Alexandria ALEX

Alex-ID: agm005248607 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
K3Ge7HO20
Alex-ID
agm005248607
Elements
4
Sites
31
Space group
R3m (#160)
Crystal system
trigonal
Volume
473.49
ų
Cell a
7.7946
Å
Cell b
7.7946
Å
Cell c
7.7946
Å
α angle
89.42
°
β angle
89.42
°
γ angle
89.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ge7HO20
K
3.00 · 9.7%
Ge
7.00 · 22.6%
H
1.00 · 3.2%
O
20.00 · 64.5%

Energy & Stability

Energy above hull
0.4020
eV/atom
Formation energy
-1.5296
eV/atom
Corrected total energy
-185.4507
eV
Raw total energy
-171.4049
eV

Electronic Structure

Indirect band gap
0.2217
eV
Direct band gap
0.2440
eV
DOS at Fermi level
8.5494
Total magnetisation
8.1027
μB

Additional Information

Prototype ID

AB3C7D20_4_spg160

Decomposition

KO12 K2Ge8O17 K4Ge9O20 H2O

Computed at

2023-05-15 12:00:15.138501

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: agm005248607).

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 agm005248607
data_agm005248607
_cell_length_a     7.79459
_cell_length_b     7.79459
_cell_length_c     7.79459
_cell_angle_alpha  89.41976
_cell_angle_beta   89.41976
_cell_angle_gamma  89.41976
_cell_volume       473.49263
_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 0.45852 0.98420 0.98420 1.00000
  K2 K 0.98420 0.98420 0.45852 1.00000
  K3 K 0.98420 0.45852 0.98420 1.00000
  Ge1 Ge 0.48560 0.98023 0.48560 1.00000
  Ge2 Ge 0.98023 0.48560 0.48560 1.00000
  Ge3 Ge 0.48560 0.48560 0.98023 1.00000
  Ge4 Ge 0.35005 0.35005 0.35005 1.00000
  Ge5 Ge 0.63586 0.32222 0.63586 1.00000
  Ge6 Ge 0.63586 0.63586 0.32222 1.00000
  Ge7 Ge 0.32222 0.63586 0.63586 1.00000
  H1 H 0.54373 0.54373 0.54373 1.00000
  O1 O 0.87884 0.87884 0.87884 1.00000
  O2 O 0.23108 0.82116 0.23108 1.00000
  O3 O 0.23108 0.23108 0.82116 1.00000
  O4 O 0.82116 0.23108 0.23108 1.00000
  O5 O 0.35677 0.11434 0.35677 1.00000
  O6 O 0.11434 0.35677 0.35677 1.00000
  O7 O 0.35677 0.35677 0.11434 1.00000
  O8 O 0.62422 0.09170 0.62422 1.00000
  O9 O 0.86764 0.34101 0.62092 1.00000
  O10 O 0.62092 0.34101 0.86764 1.00000
  O11 O 0.62092 0.86764 0.34101 1.00000
  O12 O 0.86764 0.62092 0.34101 1.00000
  O13 O 0.62422 0.62422 0.09170 1.00000
  O14 O 0.34101 0.86764 0.62092 1.00000
  O15 O 0.09170 0.62422 0.62422 1.00000
  O16 O 0.34101 0.62092 0.86764 1.00000
  O17 O 0.61537 0.61537 0.61537 1.00000
  O18 O 0.37739 0.60775 0.37739 1.00000
  O19 O 0.37739 0.37739 0.60775 1.00000
  O20 O 0.60775 0.37739 0.37739 1.00000
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