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KGaH6Au

Alexandria ALEX

Alex-ID: agm094971501 · Space group: P1 (#1)

Basic Information

Formula
KGaH6Au
Alex-ID
agm094971501
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.83
ų
Cell a
6.0357
Å
Cell b
5.2843
Å
Cell c
5.5679
Å
α angle
83.97
°
β angle
97.06
°
γ angle
127.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGaH6Au
K
1.00 · 11.1%
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.0638
eV/atom
Corrected total energy
-27.4218
eV
Raw total energy
-27.4218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_70_spg1

Decomposition

KH6Au KGaH4 GaAu H6Au

Computed at

2025-05-27 02:44:44

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: agm094971501).

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 agm094971501
data_agm094971501
_cell_length_a     6.03571
_cell_length_b     5.28434
_cell_length_c     5.56790
_cell_angle_alpha  83.97290
_cell_angle_beta   97.06485
_cell_angle_gamma  127.43745
_cell_volume       139.83315
_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 0.56895 0.32371 0.01165 1.00000
  Ga1 Ga 0.49343 0.78046 0.56321 1.00000
  H1 H 0.03081 0.99647 0.12408 1.00000
  H2 H 0.75823 0.01251 0.38149 1.00000
  H3 H 0.33007 0.40745 0.52365 1.00000
  H4 H 0.55906 0.86349 0.84025 1.00000
  H5 H 0.27905 0.87800 0.41910 1.00000
  H6 H 0.96937 0.81456 0.71504 1.00000
  Au1 Au 0.01103 0.92334 0.42154 1.00000
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