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K12H3Au5

Alexandria ALEX

Alex-ID: agm007156265 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
K12H3Au5
Alex-ID
agm007156265
Elements
3
Sites
20
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
702.10
ų
Cell a
13.6147
Å
Cell b
13.6147
Å
Cell c
4.3737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K12H3Au5
K
12.00 · 60.0%
H
3.00 · 15.0%
Au
5.00 · 25.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.1888
eV/atom
Corrected total energy
-43.1084
eV
Raw total energy
-43.1084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_5_spg189

Decomposition

KH K5Au3 K

Computed at

2024-03-15 16:44:02.837259

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: agm007156265).

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 agm007156265
data_agm007156265
_cell_length_a     13.61466
_cell_length_b     13.61466
_cell_length_c     4.37374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       702.09623
_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 0.82092 0.00000 0.00000 1.00000
  K2 K 0.17908 0.17908 0.00000 1.00000
  K3 K 0.00000 0.82092 0.00000 1.00000
  K4 K 0.53535 0.00000 0.00000 1.00000
  K5 K 0.46465 0.46465 0.00000 1.00000
  K6 K 0.00000 0.53535 0.00000 1.00000
  K7 K 0.20502 0.44528 0.50000 1.00000
  K8 K 0.24026 0.79498 0.50000 1.00000
  K9 K 0.79498 0.24026 0.50000 1.00000
  K10 K 0.55472 0.75974 0.50000 1.00000
  K11 K 0.75974 0.55472 0.50000 1.00000
  K12 K 0.44528 0.20502 0.50000 1.00000
  H1 H 0.67330 0.00000 0.50000 1.00000
  H2 H 0.32670 0.32670 0.50000 1.00000
  H3 H 0.00000 0.67330 0.50000 1.00000
  Au1 Au 0.33333 0.66667 0.00000 1.00000
  Au2 Au 0.66667 0.33333 0.00000 1.00000
  Au3 Au 0.28522 0.00000 0.00000 1.00000
  Au4 Au 0.71478 0.71478 0.00000 1.00000
  Au5 Au 0.00000 0.28522 0.00000 1.00000
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