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HEAS Data Platform · Materials Science Database

P2W9O31

Alexandria ALEX

Alex-ID: agm005256136 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
P2W9O31
Alex-ID
agm005256136
Elements
3
Sites
84
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,222.66
ų
Cell a
6.7086
Å
Cell b
5.4295
Å
Cell c
33.9974
Å
α angle
80.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2W9O31
P
4.00 · 4.8%
W
18.00 · 21.4%
O
62.00 · 73.8%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-2.2615
eV/atom
Corrected total energy
-752.1745
eV
Raw total energy
-630.3145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0505
eV
DOS at Fermi level
5.5289
Total magnetisation
3.2511
μB

Additional Information

Prototype ID

A2B9C31_0_spg2

Decomposition

PWO5 WO3

Computed at

2023-04-16 12:53:09.012323

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: agm005256136).

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 agm005256136
data_agm005256136
_cell_length_a     6.70859
_cell_length_b     5.42951
_cell_length_c     33.99737
_cell_angle_alpha  80.87612
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1222.66320
_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 0.36382 0.28718 0.71661 1.00000
  P2 P 0.86382 0.71282 0.78339 1.00000
  P3 P 0.13618 0.28718 0.21661 1.00000
  P4 P 0.63618 0.71282 0.28339 1.00000
  W1 W 0.33256 0.54584 0.45366 1.00000
  W2 W 0.16744 0.54584 0.95366 1.00000
  W3 W 0.33493 0.90776 0.59252 1.00000
  W4 W 0.66744 0.45416 0.54634 1.00000
  W5 W 0.66507 0.09224 0.40748 1.00000
  W6 W 0.83493 0.09224 0.90748 1.00000
  W7 W 0.50502 0.63842 0.86004 1.00000
  W8 W 0.66888 0.81520 0.68601 1.00000
  W9 W 0.83112 0.81520 0.18601 1.00000
  W10 W 0.16507 0.90776 0.09252 1.00000
  W11 W 0.99498 0.63842 0.36004 1.00000
  W12 W 0.00000 0.00000 0.50000 1.00000
  W13 W 0.33112 0.18480 0.31399 1.00000
  W14 W 0.00502 0.36158 0.63996 1.00000
  W15 W 0.49498 0.36158 0.13996 1.00000
  W16 W 0.16888 0.18480 0.81399 1.00000
  W17 W 0.50000 0.00000 0.00000 1.00000
  W18 W 0.83256 0.45416 0.04634 1.00000
  O1 O 0.49182 0.14053 0.35865 1.00000
  O2 O 0.66484 0.40449 0.09622 1.00000
  O3 O 0.67452 0.86031 0.88156 1.00000
  O4 O 0.79998 0.76408 0.73926 1.00000
  O5 O 0.50779 0.93488 0.29115 1.00000
  O6 O 0.83378 0.57813 0.66836 1.00000
  O7 O 0.15914 0.76366 0.47675 1.00000
  O8 O 0.33165 0.95277 0.04750 1.00000
  O9 O 0.66433 0.36062 0.88010 1.00000
  O10 O 0.33378 0.42187 0.83164 1.00000
  O11 O 0.84086 0.23634 0.52325 1.00000
  O12 O 0.99527 0.33090 0.92802 1.00000
  O13 O 0.83165 0.04723 0.45250 1.00000
  O14 O 0.66835 0.04723 0.95250 1.00000
  O15 O 0.83516 0.40449 0.59622 1.00000
  O16 O 0.48268 0.53280 0.71030 1.00000
  O17 O 0.34086 0.76366 0.97675 1.00000
  O18 O 0.66622 0.57813 0.16836 1.00000
  O19 O 0.15739 0.92376 0.33290 1.00000
  O20 O 0.00818 0.14053 0.85865 1.00000
  O21 O 0.01732 0.53280 0.21030 1.00000
  O22 O 0.51732 0.46720 0.28970 1.00000
  O23 O 0.82871 0.73428 0.52494 1.00000
  O24 O 0.29998 0.23592 0.76074 1.00000
  O25 O 0.17452 0.13969 0.61844 1.00000
  O26 O 0.50473 0.33090 0.42802 1.00000
  O27 O 0.33516 0.59551 0.90378 1.00000
  O28 O 0.83567 0.36062 0.38010 1.00000
  O29 O 0.67577 0.68930 0.80949 1.00000
  O30 O 0.20002 0.23592 0.26074 1.00000
  O31 O 0.99311 0.17177 0.07033 1.00000
  O32 O 0.00779 0.06512 0.20885 1.00000
  O33 O 0.65739 0.07624 0.16710 1.00000
  O34 O 0.32548 0.13969 0.11844 1.00000
  O35 O 0.99221 0.93488 0.79115 1.00000
  O36 O 0.82548 0.86031 0.38156 1.00000
  O37 O 0.32871 0.26572 0.97506 1.00000
  O38 O 0.17577 0.31070 0.69051 1.00000
  O39 O 0.84261 0.07624 0.66710 1.00000
  O40 O 0.00473 0.66910 0.07198 1.00000
  O41 O 0.49527 0.66910 0.57198 1.00000
  O42 O 0.70002 0.76408 0.23926 1.00000
  O43 O 0.16622 0.42187 0.33164 1.00000
  O44 O 0.50818 0.85947 0.64135 1.00000
  O45 O 0.98268 0.46720 0.78970 1.00000
  O46 O 0.00689 0.82823 0.92967 1.00000
  O47 O 0.50689 0.17177 0.57033 1.00000
  O48 O 0.49311 0.82823 0.42967 1.00000
  O49 O 0.34261 0.92376 0.83290 1.00000
  O50 O 0.82423 0.68930 0.30949 1.00000
  O51 O 0.49221 0.06512 0.70885 1.00000
  O52 O 0.16433 0.63938 0.61990 1.00000
  O53 O 0.67129 0.73428 0.02494 1.00000
  O54 O 0.99182 0.85947 0.14135 1.00000
  O55 O 0.65914 0.23634 0.02325 1.00000
  O56 O 0.32423 0.31070 0.19051 1.00000
  O57 O 0.16835 0.95277 0.54750 1.00000
  O58 O 0.33567 0.63938 0.11990 1.00000
  O59 O 0.50000 0.50000 0.50000 1.00000
  O60 O 0.17129 0.26572 0.47506 1.00000
  O61 O 0.00000 0.50000 0.00000 1.00000
  O62 O 0.16484 0.59551 0.40378 1.00000
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