PWO5
Alexandria ALEXAlex-ID: agm005222963 · Space group: Pnma (#62)
Basic Information
Formula
PWO5
Alex-ID
agm005222963
Elements
3
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
894.28
ų
Cell a
5.3569
Å
Cell b
12.5541
Å
Cell c
13.2978
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PWO5
P
8.00 · 14.3%
W
8.00 · 14.3%
O
40.00 · 71.4%
Energy & Stability
Energy above hull
0.0411
eV/atom
Formation energy
-2.4116
eV/atom
Corrected total energy
-480.2834
eV
Raw total energy
-417.3838
eV
Electronic Structure
Indirect band gap
1.2471
eV
Direct band gap
1.2884
eV
DOS at Fermi level
-0.0046
Total magnetisation
8.0000
μB
Additional Information
Prototype ID
ABC5_2251_spg62
Decomposition
PWO5
Computed at
2024-10-10 17:44:14
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: agm005222963).
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 agm005222963
data_agm005222963
_cell_length_a 5.35686
_cell_length_b 12.55406
_cell_length_c 13.29782
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 894.28285
_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 0.25968 0.36768 0.51855 1.00000
P2 P 0.25968 0.13232 0.51855 1.00000
P3 P 0.74032 0.63232 0.48145 1.00000
P4 P 0.24032 0.86768 0.01855 1.00000
P5 P 0.74032 0.86768 0.48145 1.00000
P6 P 0.75968 0.36768 0.98145 1.00000
P7 P 0.24032 0.63232 0.01855 1.00000
P8 P 0.75968 0.13232 0.98145 1.00000
W1 W 0.75310 0.59844 0.84910 1.00000
W2 W 0.75310 0.90156 0.84910 1.00000
W3 W 0.74690 0.40156 0.34910 1.00000
W4 W 0.74690 0.09844 0.34910 1.00000
W5 W 0.25310 0.59844 0.65090 1.00000
W6 W 0.24690 0.09844 0.15090 1.00000
W7 W 0.25310 0.90156 0.65090 1.00000
W8 W 0.24690 0.40156 0.15090 1.00000
O1 O 0.27322 0.56136 0.11031 1.00000
O2 O 0.77322 0.56136 0.38969 1.00000
O3 O 0.52084 0.92984 0.73309 1.00000
O4 O 0.22020 0.75000 0.67534 1.00000
O5 O 0.72020 0.75000 0.82466 1.00000
O6 O 0.44668 0.88339 0.94088 1.00000
O7 O 0.47916 0.42984 0.26691 1.00000
O8 O 0.73110 0.25000 0.93509 1.00000
O9 O 0.76890 0.75000 0.43509 1.00000
O10 O 0.55332 0.38339 0.05912 1.00000
O11 O 0.01987 0.37596 0.02769 1.00000
O12 O 0.22678 0.06136 0.61031 1.00000
O13 O 0.72678 0.06136 0.88969 1.00000
O14 O 0.52084 0.57016 0.73309 1.00000
O15 O 0.26890 0.75000 0.06491 1.00000
O16 O 0.94668 0.61661 0.55912 1.00000
O17 O 0.02084 0.92984 0.76691 1.00000
O18 O 0.48013 0.62404 0.52769 1.00000
O19 O 0.02084 0.57016 0.76691 1.00000
O20 O 0.05332 0.11661 0.44088 1.00000
O21 O 0.27980 0.25000 0.17534 1.00000
O22 O 0.01987 0.12404 0.02769 1.00000
O23 O 0.48013 0.87596 0.52769 1.00000
O24 O 0.05332 0.38339 0.44088 1.00000
O25 O 0.72678 0.43864 0.88969 1.00000
O26 O 0.55332 0.11661 0.05912 1.00000
O27 O 0.94668 0.88339 0.55912 1.00000
O28 O 0.98013 0.62404 0.97231 1.00000
O29 O 0.77322 0.93864 0.38969 1.00000
O30 O 0.51987 0.37596 0.47231 1.00000
O31 O 0.22678 0.43864 0.61031 1.00000
O32 O 0.97916 0.42984 0.23309 1.00000
O33 O 0.51987 0.12404 0.47231 1.00000
O34 O 0.97916 0.07016 0.23309 1.00000
O35 O 0.27322 0.93864 0.11031 1.00000
O36 O 0.23110 0.25000 0.56491 1.00000
O37 O 0.47916 0.07016 0.26691 1.00000
O38 O 0.44668 0.61661 0.94088 1.00000
O39 O 0.98013 0.87596 0.97231 1.00000
O40 O 0.77980 0.25000 0.32466 1.00000
