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K3P2Au

Alexandria ALEX

Alex-ID: agm005677215 · Space group: C2/c (#15)

Basic Information

Formula
K3P2Au
Alex-ID
agm005677215
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
369.51
ų
Cell a
6.9967
Å
Cell b
6.9967
Å
Cell c
7.5487
Å
α angle
89.54
°
β angle
89.54
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3P2Au
K
6.00 · 50.0%
P
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.3952
eV/atom
Corrected total energy
-39.5496
eV
Raw total energy
-39.5496
eV

Electronic Structure

Indirect band gap
0.4479
eV
Direct band gap
0.6875
eV
DOS at Fermi level
-0.1617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2055_spg15

Decomposition

KP K2PAu

Computed at

2023-08-24 07:00:35.428085

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: agm005677215).

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 agm005677215
data_agm005677215
_cell_length_a     6.99670
_cell_length_b     6.99670
_cell_length_c     7.54873
_cell_angle_alpha  89.53935
_cell_angle_beta   89.53934
_cell_angle_gamma  90.00737
_cell_volume       369.51485
_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 0.38599 0.61401 0.25000 1.00000
  K2 K 0.61401 0.38599 0.75000 1.00000
  K3 K 0.12211 0.23098 0.96886 1.00000
  K4 K 0.76902 0.87789 0.53114 1.00000
  K5 K 0.87789 0.76902 0.03114 1.00000
  K6 K 0.23098 0.12211 0.46886 1.00000
  P1 P 0.93527 0.50541 0.36241 1.00000
  P2 P 0.49459 0.06473 0.13759 1.00000
  P3 P 0.50541 0.93527 0.86241 1.00000
  P4 P 0.06473 0.49459 0.63759 1.00000
  Au1 Au 0.74726 0.25274 0.25000 1.00000
  Au2 Au 0.25274 0.74726 0.75000 1.00000
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