Navigation

HEAS Data Platform · Materials Science Database

K6PAu4

Alexandria ALEX

Alex-ID: agm005508670 · Space group: Amm2 (#38)

Basic Information

Formula
K6PAu4
Alex-ID
agm005508670
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
427.76
ų
Cell a
9.7304
Å
Cell b
9.7304
Å
Cell c
5.1019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6PAu4
Au
4.00 · 36.4%
K
6.00 · 54.5%
P
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2235
eV/atom
Formation energy
-0.1422
eV/atom
Corrected total energy
-26.6964
eV
Raw total energy
-26.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
4.2808
Total magnetisation
1.0094
μB

Additional Information

Prototype ID

AB4C6_145_spg187

Decomposition

K2PAu K5Au3 KAu

Computed at

2023-03-16 08:19:18.526470

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: agm005508670).

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 agm005508670
data_agm005508670
_cell_length_a     9.73041
_cell_length_b     9.73041
_cell_length_c     5.10189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.68251
_cell_volume       427.75898
_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
  Au1 Au 0.32031 0.67969 0.00000 1.00000
  Au2 Au 0.76271 0.23729 0.50000 1.00000
  Au3 Au 0.75439 0.53344 0.50000 1.00000
  Au4 Au 0.46656 0.24561 0.50000 1.00000
  K1 K 0.14974 0.85026 0.50000 1.00000
  K2 K 0.11696 0.23090 0.50000 1.00000
  K3 K 0.76910 0.88304 0.50000 1.00000
  K4 K 0.51538 0.48462 0.00000 1.00000
  K5 K 0.51356 0.05977 0.00000 1.00000
  K6 K 0.94023 0.48644 0.00000 1.00000
  P1 P 0.02437 0.97563 0.00000 1.00000
Get direct link