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KGa2H6Au

Alexandria ALEX

Alex-ID: agm007442883 · Space group: P1 (#1)

Basic Information

Formula
KGa2H6Au
Alex-ID
agm007442883
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.84
ų
Cell a
4.9797
Å
Cell b
5.2956
Å
Cell c
6.9939
Å
α angle
68.95
°
β angle
101.81
°
γ angle
89.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KGa2H6Au
K
1.00 · 10.0%
Ga
2.00 · 20.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.0937
eV/atom
Corrected total energy
-30.8139
eV
Raw total energy
-30.8139
eV

Electronic Structure

Indirect band gap
2.5354
eV
Direct band gap
2.6842
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2393_spg1

Decomposition

Ga2Au KGaH4 GaAu H6Au

Computed at

2024-02-08 08:26:17

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: agm007442883).

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 agm007442883
data_agm007442883
_cell_length_a     4.97969
_cell_length_b     5.29561
_cell_length_c     6.99393
_cell_angle_alpha  68.95450
_cell_angle_beta   101.80839
_cell_angle_gamma  89.62441
_cell_volume       167.84012
_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 0.51217 0.65834 0.19811 1.00000
  Ga1 Ga 0.06693 0.16112 0.21126 1.00000
  Ga2 Ga 0.94750 0.79207 0.66327 1.00000
  H1 H 0.25756 0.72312 0.78238 1.00000
  H2 H 0.39522 0.09252 0.29611 1.00000
  H3 H 0.00131 0.42173 0.26492 1.00000
  H4 H 0.74454 0.07444 0.63409 1.00000
  H5 H 0.75116 0.55160 0.67489 1.00000
  H6 H 0.95124 0.90353 0.40244 1.00000
  Au1 Au 0.87237 0.12153 0.87254 1.00000
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