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KGeH2

Alexandria ALEX

Alex-ID: agm005695912 · Space group: P1 (#1)

Basic Information

Formula
KGeH2
Alex-ID
agm005695912
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
158.86
ų
Cell a
6.9717
Å
Cell b
5.2189
Å
Cell c
4.8320
Å
α angle
88.91
°
β angle
66.57
°
γ angle
80.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGeH2
K
2.00 · 25.0%
Ge
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.2063
eV/atom
Corrected total energy
-26.0482
eV
Raw total energy
-26.0482
eV

Electronic Structure

Indirect band gap
1.9217
eV
Direct band gap
1.9329
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8805_spg1

Decomposition

KGeH KGeH3

Computed at

2023-07-10 00:43:42.142728

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: agm005695912).

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 agm005695912
data_agm005695912
_cell_length_a     6.97174
_cell_length_b     5.21892
_cell_length_c     4.83200
_cell_angle_alpha  88.90929
_cell_angle_beta   66.57393
_cell_angle_gamma  80.43214
_cell_volume       158.86151
_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 0.21562 0.12338 0.44733 1.00000
  K2 K 0.74664 0.66598 0.15606 1.00000
  Ge1 Ge 0.30450 0.54941 0.90493 1.00000
  Ge2 Ge 0.65018 0.20364 0.73543 1.00000
  H1 H 0.31189 0.61544 0.22789 1.00000
  H2 H 0.40375 0.80382 0.76572 1.00000
  H3 H 0.81821 0.40769 0.61866 1.00000
  H4 H 0.66024 0.16891 0.39699 1.00000
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