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KP2HWO9

Alexandria ALEX

Alex-ID: agm006332467 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
KP2HWO9
Alex-ID
agm006332467
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
894.18
ų
Cell a
13.4599
Å
Cell b
6.2918
Å
Cell c
10.8038
Å
α angle
77.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KP2HWO9
K
4.00 · 7.1%
P
8.00 · 14.3%
H
4.00 · 7.1%
W
4.00 · 7.1%
O
36.00 · 64.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-2.3826
eV/atom
Corrected total energy
-424.3808
eV
Raw total energy
-381.6943
eV

Electronic Structure

Indirect band gap
4.0051
eV
Direct band gap
4.0254
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E9_9_spg14

Decomposition

KP2H5O8 K2P2WO9 P2W2O11 KPO3

Computed at

2024-11-02 11:23:15.732630

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: agm006332467).

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 agm006332467
data_agm006332467
_cell_length_a     13.45995
_cell_length_b     6.29182
_cell_length_c     10.80384
_cell_angle_alpha  77.76717
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       894.17687
_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 0.32806 0.65800 0.60878 1.00000
  K2 K 0.82806 0.34200 0.89122 1.00000
  K3 K 0.67194 0.34200 0.39122 1.00000
  K4 K 0.17194 0.65800 0.10878 1.00000
  P1 P 0.36389 0.10327 0.99187 1.00000
  P2 P 0.86389 0.89673 0.50813 1.00000
  P3 P 0.63611 0.89673 0.00813 1.00000
  P4 P 0.13611 0.10327 0.49187 1.00000
  P5 P 0.40411 0.31239 0.19936 1.00000
  P6 P 0.90411 0.68761 0.30064 1.00000
  P7 P 0.59589 0.68761 0.80064 1.00000
  P8 P 0.09589 0.31239 0.69936 1.00000
  H1 H 0.26793 0.22413 0.37066 1.00000
  H2 H 0.76793 0.77587 0.12934 1.00000
  H3 H 0.73207 0.77587 0.62934 1.00000
  H4 H 0.23207 0.22413 0.87066 1.00000
  W1 W 0.03838 0.78912 0.76772 1.00000
  W2 W 0.53838 0.21088 0.73228 1.00000
  W3 W 0.96162 0.21088 0.23228 1.00000
  W4 W 0.46162 0.78912 0.26772 1.00000
  O1 O 0.12933 0.89799 0.59580 1.00000
  O2 O 0.62933 0.10201 0.90420 1.00000
  O3 O 0.87067 0.10201 0.40420 1.00000
  O4 O 0.37067 0.89799 0.09580 1.00000
  O5 O 0.07584 0.10820 0.37362 1.00000
  O6 O 0.57584 0.89180 0.12638 1.00000
  O7 O 0.92416 0.89180 0.62638 1.00000
  O8 O 0.42416 0.10820 0.87362 1.00000
  O9 O 0.25197 0.14598 0.96261 1.00000
  O10 O 0.75197 0.85402 0.53739 1.00000
  O11 O 0.74803 0.85402 0.03739 1.00000
  O12 O 0.24803 0.14598 0.46261 1.00000
  O13 O 0.09451 0.30387 0.55120 1.00000
  O14 O 0.59451 0.69613 0.94880 1.00000
  O15 O 0.90549 0.69613 0.44880 1.00000
  O16 O 0.40549 0.30387 0.05120 1.00000
  O17 O 0.03787 0.10991 0.77093 1.00000
  O18 O 0.53787 0.89009 0.72907 1.00000
  O19 O 0.96213 0.89009 0.22907 1.00000
  O20 O 0.46213 0.10991 0.27093 1.00000
  O21 O 0.20121 0.32935 0.74199 1.00000
  O22 O 0.70121 0.67065 0.75801 1.00000
  O23 O 0.79879 0.67065 0.25801 1.00000
  O24 O 0.29879 0.32935 0.24199 1.00000
  O25 O 0.47113 0.50975 0.20469 1.00000
  O26 O 0.97113 0.49025 0.29531 1.00000
  O27 O 0.52887 0.49025 0.79531 1.00000
  O28 O 0.02887 0.50975 0.70469 1.00000
  O29 O 0.34986 0.72581 0.35316 1.00000
  O30 O 0.84986 0.27419 0.14684 1.00000
  O31 O 0.65014 0.27419 0.64684 1.00000
  O32 O 0.15014 0.72581 0.85316 1.00000
  O33 O 0.05220 0.28419 0.11349 1.00000
  O34 O 0.55220 0.71581 0.38651 1.00000
  O35 O 0.94780 0.71581 0.88651 1.00000
  O36 O 0.44780 0.28419 0.61349 1.00000
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