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KGeH3

Alexandria ALEX

Alex-ID: agm077323296 · Space group: P1 (#1)

Basic Information

Formula
KGeH3
Alex-ID
agm077323296
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
345.10
ų
Cell a
7.2007
Å
Cell b
7.0856
Å
Cell c
7.2539
Å
α angle
104.05
°
β angle
96.61
°
γ angle
102.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGeH3
K
4.00 · 20.0%
Ge
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.2065
eV/atom
Corrected total energy
-65.8854
eV
Raw total energy
-65.8854
eV

Electronic Structure

Indirect band gap
2.4535
eV
Direct band gap
2.6466
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10733_spg1

Decomposition

KGeH3

Computed at

2025-01-19 18:41:04

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: agm077323296).

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 agm077323296
data_agm077323296
_cell_length_a     7.20065
_cell_length_b     7.08559
_cell_length_c     7.25388
_cell_angle_alpha  104.04730
_cell_angle_beta   96.61149
_cell_angle_gamma  102.43196
_cell_volume       345.09676
_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 0.54846 0.49724 0.53780 1.00000
  K2 K 0.04836 0.51998 0.03604 1.00000
  K3 K 0.96050 0.02486 0.41889 1.00000
  K4 K 0.44914 0.00532 0.94492 1.00000
  Ge1 Ge 0.94266 0.01108 0.88728 1.00000
  Ge2 Ge 0.44843 0.93834 0.44119 1.00000
  Ge3 Ge 0.54516 0.56681 0.05416 1.00000
  Ge4 Ge 0.06520 0.59214 0.54535 1.00000
  H1 H 0.62441 0.40707 0.90199 1.00000
  H2 H 0.91445 0.42505 0.61112 1.00000
  H3 H 0.86301 0.12777 0.07196 1.00000
  H4 H 0.27658 0.90999 0.26697 1.00000
  H5 H 0.59112 0.10205 0.36451 1.00000
  H6 H 0.42572 0.38830 0.13244 1.00000
  H7 H 0.06301 0.91207 0.02179 1.00000
  H8 H 0.23067 0.60875 0.72319 1.00000
  H9 H 0.13797 0.41834 0.40441 1.00000
  H10 H 0.37482 0.11359 0.58026 1.00000
  H11 H 0.75726 0.82423 0.83881 1.00000
  H12 H 0.73305 0.60703 0.21694 1.00000
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