P2W5O19
Alexandria ALEXAlex-ID: agm005234446 · Space group: Pnnm (#58)
Basic Information
Formula
P2W5O19
Alex-ID
agm005234446
Elements
3
Sites
52
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
762.36
ų
Cell a
6.7227
Å
Cell b
5.4167
Å
Cell c
21.6209
Å
α angle
75.53
°
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
0.0115
eV/atom
Formation energy
-2.3098
eV/atom
Corrected total energy
-459.6926
eV
Raw total energy
-389.4955
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
3.2242
Total magnetisation
4.0031
μB
Additional Information
Prototype ID
A2B5C19_3_spg14
Decomposition
PWO5 WO3
Computed at
2022-12-16 10:07:51.221553
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: agm005234446).
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 agm005234446
data_agm005234446
_cell_length_a 6.72266
_cell_length_b 5.41673
_cell_length_c 21.62086
_cell_angle_alpha 75.53313
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 762.35555
_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 0.02791 0.69484 0.80361 1.00000
P2 P 0.47209 0.69484 0.30361 1.00000
P3 P 0.52791 0.30516 0.69639 1.00000
P4 P 0.97209 0.30516 0.19639 1.00000
W1 W 0.33015 0.42641 0.07403 1.00000
W2 W 0.83015 0.57359 0.42597 1.00000
W3 W 0.16985 0.42641 0.57403 1.00000
W4 W 0.66985 0.57359 0.92597 1.00000
W5 W 0.16601 0.14722 0.35247 1.00000
W6 W 0.00000 0.00000 0.00000 1.00000
W7 W 0.83399 0.85278 0.64753 1.00000
W8 W 0.66601 0.85278 0.14753 1.00000
W9 W 0.50000 0.00000 0.50000 1.00000
W10 W 0.33399 0.14722 0.85247 1.00000
O1 O 0.99830 0.63077 0.61751 1.00000
O2 O 0.00170 0.36923 0.38249 1.00000
O3 O 0.66833 0.28638 0.46001 1.00000
O4 O 0.16833 0.71362 0.03999 1.00000
O5 O 0.66376 0.78524 0.46105 1.00000
O6 O 0.34691 0.91568 0.31582 1.00000
O7 O 0.66059 0.65467 0.34499 1.00000
O8 O 0.49750 0.12969 0.11655 1.00000
O9 O 0.33941 0.34533 0.65501 1.00000
O10 O 0.83167 0.28638 0.96001 1.00000
O11 O 0.50170 0.63077 0.11751 1.00000
O12 O 0.83941 0.65467 0.84499 1.00000
O13 O 0.50250 0.87031 0.88345 1.00000
O14 O 0.65309 0.08432 0.68418 1.00000
O15 O 0.16059 0.34533 0.15501 1.00000
O16 O 0.96629 0.76891 0.73268 1.00000
O17 O 0.67488 0.92537 0.57461 1.00000
O18 O 0.46629 0.23109 0.76732 1.00000
O19 O 0.64880 0.55362 0.68528 1.00000
O20 O 0.17488 0.07463 0.92539 1.00000
O21 O 0.33167 0.71362 0.53999 1.00000
O22 O 0.32512 0.07463 0.42539 1.00000
O23 O 0.82512 0.92537 0.07461 1.00000
O24 O 0.85120 0.55362 0.18528 1.00000
O25 O 0.49830 0.36923 0.88249 1.00000
O26 O 0.03371 0.23109 0.26732 1.00000
O27 O 0.14880 0.44638 0.81472 1.00000
O28 O 0.83624 0.78524 0.96105 1.00000
O29 O 0.53371 0.76891 0.23268 1.00000
O30 O 0.99750 0.87031 0.38345 1.00000
O31 O 0.15309 0.91568 0.81582 1.00000
O32 O 0.16376 0.21476 0.03895 1.00000
O33 O 0.35120 0.44638 0.31472 1.00000
O34 O 0.00250 0.12969 0.61655 1.00000
O35 O 0.84691 0.08432 0.18418 1.00000
O36 O 0.33624 0.21476 0.53895 1.00000
O37 O 0.00000 0.50000 0.50000 1.00000
O38 O 0.50000 0.50000 0.00000 1.00000
