P2W5O19
Alexandria ALEXAlex-ID: agm005265757 · Space group: P2_1 (#4)
Basic Information
Formula
P2W5O19
Alex-ID
agm005265757
Elements
3
Sites
52
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
761.40
ų
Cell a
5.4012
Å
Cell b
6.7309
Å
Cell c
21.0583
Å
α angle
84.02
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P2W5O19
P
4.00 · 7.7%
W
10.00 · 19.2%
O
38.00 · 73.1%
Energy & Stability
Energy above hull
0.0039
eV/atom
Formation energy
-2.3174
eV/atom
Corrected total energy
-460.0887
eV
Raw total energy
-389.8917
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
2.5035
Total magnetisation
3.7359
μB
Additional Information
Prototype ID
A2B5C19_2_spg4
Decomposition
PWO5 WO3
Computed at
2022-12-16 09:37:27.700756
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: agm005265757).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005265757
data_agm005265757
_cell_length_a 5.40118
_cell_length_b 6.73087
_cell_length_c 21.05833
_cell_angle_alpha 84.01654
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 761.39706
_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 0.26170 0.25120 0.83994 1.00000
P2 P 0.76170 0.74880 0.16006 1.00000
P3 P 0.24681 0.21397 0.26508 1.00000
P4 P 0.74681 0.78603 0.73492 1.00000
W1 W 0.25576 0.85241 0.96027 1.00000
W2 W 0.75576 0.14759 0.03973 1.00000
W3 W 0.25022 0.10585 0.68490 1.00000
W4 W 0.75022 0.89415 0.31510 1.00000
W5 W 0.25028 0.82076 0.53583 1.00000
W6 W 0.75028 0.17924 0.46417 1.00000
W7 W 0.24899 0.53240 0.38804 1.00000
W8 W 0.74899 0.46760 0.61196 1.00000
W9 W 0.25281 0.46633 0.10903 1.00000
W10 W 0.75281 0.53367 0.89097 1.00000
O1 O 0.01327 0.01440 0.00425 1.00000
O2 O 0.51327 0.98560 0.99575 1.00000
O3 O 0.25290 0.96785 0.61324 1.00000
O4 O 0.75290 0.03215 0.38676 1.00000
O5 O 0.24014 0.21897 0.76865 1.00000
O6 O 0.74014 0.78103 0.23135 1.00000
O7 O 0.25234 0.04786 0.87938 1.00000
O8 O 0.75234 0.95214 0.12062 1.00000
O9 O 0.01355 0.00991 0.49831 1.00000
O10 O 0.51355 0.99009 0.50169 1.00000
O11 O 0.00990 0.72286 0.34324 1.00000
O12 O 0.50990 0.27714 0.65676 1.00000
O13 O 0.51211 0.70738 0.34739 1.00000
O14 O 0.01211 0.29262 0.65261 1.00000
O15 O 0.75165 0.35613 0.96376 1.00000
O16 O 0.25165 0.64387 0.03624 1.00000
O17 O 0.76390 0.69526 0.80460 1.00000
O18 O 0.26390 0.30474 0.19540 1.00000
O19 O 0.74782 0.61609 0.69132 1.00000
O20 O 0.24782 0.38391 0.30868 1.00000
O21 O 0.74888 0.32087 0.54024 1.00000
O22 O 0.24888 0.67913 0.45976 1.00000
O23 O 0.48996 0.68117 0.91478 1.00000
O24 O 0.98996 0.31883 0.08522 1.00000
O25 O 0.98411 0.70868 0.92281 1.00000
O26 O 0.48411 0.29132 0.07719 1.00000
O27 O 0.51280 0.35424 0.84867 1.00000
O28 O 0.01280 0.64576 0.15133 1.00000
O29 O 0.04333 0.38327 0.85643 1.00000
O30 O 0.54333 0.61673 0.14357 1.00000
O31 O 0.97351 0.92264 0.72080 1.00000
O32 O 0.47351 0.07736 0.27920 1.00000
O33 O 0.50417 0.90722 0.72613 1.00000
O34 O 0.00417 0.09278 0.27387 1.00000
O35 O 0.48599 0.63121 0.57812 1.00000
O36 O 0.98599 0.36879 0.42188 1.00000
O37 O 0.98749 0.64969 0.57462 1.00000
O38 O 0.48749 0.35031 0.42538 1.00000
