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HEAS Data Platform · Materials Science Database

K5P4

Alexandria ALEX

Alex-ID: agm002178131 · Space group: P-1 (#2)

Basic Information

Formula
K5P4
Alex-ID
agm002178131
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
276.29
ų
Cell a
6.0735
Å
Cell b
6.2319
Å
Cell c
7.3952
Å
α angle
95.40
°
β angle
90.49
°
γ angle
97.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5P4
P
4.00 · 44.4%
K
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0415
eV/atom
Formation energy
-0.3556
eV/atom
Corrected total energy
-30.3505
eV
Raw total energy
-30.3505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_0_spg2

Decomposition

K5P4

Computed at

2018-06-09 15:44:38

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: agm002178131).

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 agm002178131
data_agm002178131
_cell_length_a     6.07349
_cell_length_b     6.23186
_cell_length_c     7.39522
_cell_angle_alpha  95.40205
_cell_angle_beta   90.48803
_cell_angle_gamma  97.38584
_cell_volume       276.28711
_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
  P1 P 0.50457 0.46201 0.35180 1.00000
  P2 P 0.74093 0.80132 0.77180 1.00000
  P3 P 0.25683 0.19596 0.23531 1.00000
  P4 P 0.49319 0.53530 0.65525 1.00000
  K1 K 0.73370 0.30490 0.97281 1.00000
  K2 K 0.71698 0.96562 0.33903 1.00000
  K3 K 0.99890 0.49873 0.50348 1.00000
  K4 K 0.28073 0.03180 0.66825 1.00000
  K5 K 0.26417 0.69236 0.03425 1.00000
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