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K2PH6Au

Alexandria ALEX

Alex-ID: agm091482999 · Space group: I4mm (#107)

Basic Information

Formula
K2PH6Au
Alex-ID
agm091482999
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
129.45
ų
Cell a
6.0206
Å
Cell b
6.0206
Å
Cell c
5.2146
Å
α angle
64.37
°
β angle
115.63
°
γ angle
128.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PH6Au
K
2.00 · 20.0%
P
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1898
eV/atom
Formation energy
-0.0990
eV/atom
Corrected total energy
-31.3201
eV
Raw total energy
-31.3201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4819
eV
DOS at Fermi level
0.8753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

KPH6 KH2Au KPH2

Computed at

2025-05-27 04:42:11

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: agm091482999).

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 agm091482999
data_agm091482999
_cell_length_a     6.02058
_cell_length_b     6.02058
_cell_length_c     5.21455
_cell_angle_alpha  64.37312
_cell_angle_beta   115.62688
_cell_angle_gamma  128.68639
_cell_volume       129.44704
_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 0.77977 0.22023 0.28182 1.00000
  K2 K 0.27978 0.72022 0.78189 1.00000
  P1 P 0.99913 0.00087 0.00126 1.00000
  H1 H 0.24512 0.23827 0.76388 1.00000
  H2 H 0.76152 0.75478 0.24734 1.00000
  H3 H 0.72395 0.27605 0.72609 1.00000
  H4 H 0.15165 0.84835 0.15371 1.00000
  H5 H 0.76173 0.75488 0.76388 1.00000
  H6 H 0.24522 0.23848 0.24734 1.00000
  Au1 Au 0.53065 0.46935 0.53271 1.00000
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