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KAlGeH6

Alexandria ALEX

Alex-ID: agm098359352 · Space group: P-31c (#163)

Basic Information

Formula
KAlGeH6
Alex-ID
agm098359352
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
252.04
ų
Cell a
5.2475
Å
Cell b
5.2475
Å
Cell c
10.5686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlGeH6
K
2.00 · 11.1%
Al
2.00 · 11.1%
Ge
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2104
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-57.8285
eV
Raw total energy
-57.8285
eV

Electronic Structure

Indirect band gap
1.8512
eV
Direct band gap
2.2537
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_119_spg163

Decomposition

KAlH4 Ge GeH8

Computed at

2025-04-29 17:07:43

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: agm098359352).

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 agm098359352
data_agm098359352
_cell_length_a     5.24755
_cell_length_b     5.24755
_cell_length_c     10.56862
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       252.03566
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.33333 0.66667 0.75000 1.00000
  Al2 Al 0.66667 0.33333 0.25000 1.00000
  Ge1 Ge 0.33333 0.66667 0.25000 1.00000
  Ge2 Ge 0.66667 0.33333 0.75000 1.00000
  H1 H 0.96766 0.36737 0.15891 1.00000
  H2 H 0.03234 0.63263 0.84109 1.00000
  H3 H 0.63263 0.60029 0.15891 1.00000
  H4 H 0.36737 0.39971 0.84109 1.00000
  H5 H 0.39971 0.03234 0.15891 1.00000
  H6 H 0.60029 0.96766 0.84109 1.00000
  H7 H 0.63263 0.03234 0.34109 1.00000
  H8 H 0.36737 0.96766 0.65891 1.00000
  H9 H 0.39971 0.36737 0.34109 1.00000
  H10 H 0.60029 0.63263 0.65891 1.00000
  H11 H 0.96766 0.60029 0.34109 1.00000
  H12 H 0.03234 0.39971 0.65891 1.00000
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