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HEAS Data Platform · Materials Science Database

K2PSO8

Alexandria ALEX

Alex-ID: agm005282759 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
K2PSO8
Alex-ID
agm005282759
Elements
4
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
413.75
ų
Cell a
7.3663
Å
Cell b
7.5388
Å
Cell c
7.6696
Å
α angle
89.59
°
β angle
88.89
°
γ angle
103.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PSO8
K
4.00 · 16.7%
P
2.00 · 8.3%
S
2.00 · 8.3%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-2.0292
eV/atom
Corrected total energy
-151.5164
eV
Raw total energy
-138.9528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
21.3604
Total magnetisation
6.0183
μB

Additional Information

Prototype ID

ABC2D8_94_spg2

Decomposition

K2S2O7 KO12 KPO3 SO12

Computed at

2023-05-10 10:25:54.619984

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: agm005282759).

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 agm005282759
data_agm005282759
_cell_length_a     7.36635
_cell_length_b     7.53881
_cell_length_c     7.66957
_cell_angle_alpha  89.58993
_cell_angle_beta   88.88719
_cell_angle_gamma  103.66622
_cell_volume       413.75116
_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 0.08039 0.77194 0.65211 1.00000
  K2 K 0.58775 0.27912 0.84602 1.00000
  K3 K 0.91961 0.22806 0.34789 1.00000
  K4 K 0.41225 0.72088 0.15398 1.00000
  P1 P 0.59581 0.80370 0.65791 1.00000
  P2 P 0.40419 0.19630 0.34209 1.00000
  S1 S 0.09159 0.31007 0.83962 1.00000
  S2 S 0.90841 0.68993 0.16038 1.00000
  O1 O 0.51706 0.88704 0.81665 1.00000
  O2 O 0.99999 0.37539 0.69013 1.00000
  O3 O 0.48294 0.11296 0.18335 1.00000
  O4 O 0.00001 0.62461 0.30987 1.00000
  O5 O 0.66314 0.63107 0.70432 1.00000
  O6 O 0.17331 0.15467 0.78810 1.00000
  O7 O 0.33686 0.36893 0.29568 1.00000
  O8 O 0.82669 0.84533 0.21190 1.00000
  O9 O 0.76197 0.95720 0.59113 1.00000
  O10 O 0.24388 0.46056 0.90347 1.00000
  O11 O 0.23803 0.04280 0.40887 1.00000
  O12 O 0.75612 0.53944 0.09653 1.00000
  O13 O 0.44540 0.74484 0.51960 1.00000
  O14 O 0.95087 0.24304 0.98196 1.00000
  O15 O 0.55460 0.25516 0.48040 1.00000
  O16 O 0.04913 0.75696 0.01804 1.00000
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