PW3O11
Alexandria ALEXAlex-ID: agm006232276 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
PW3O11
Alex-ID
agm006232276
Elements
3
Sites
60
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
877.51
ų
Cell a
5.4236
Å
Cell b
6.7187
Å
Cell c
24.0811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PW3O11
P
4.00 · 6.7%
W
12.00 · 20.0%
O
44.00 · 73.3%
Energy & Stability
Energy above hull
0.0068
eV/atom
Formation energy
-2.2941
eV/atom
Corrected total energy
-532.8853
eV
Raw total energy
-449.7725
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
3.9674
Total magnetisation
4.0192
μB
Additional Information
Prototype ID
AB3C11_0_spg19
Decomposition
PWO5 WO3
Computed at
2024-10-30 21:15:45
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: agm006232276).
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 agm006232276
data_agm006232276
_cell_length_a 5.42363
_cell_length_b 6.71868
_cell_length_c 24.08115
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 877.50793
_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 0.74612 0.88705 0.20378 1.00000
P2 P 0.24612 0.61295 0.79622 1.00000
P3 P 0.25388 0.38705 0.29622 1.00000
P4 P 0.75388 0.11295 0.70378 1.00000
W1 W 0.74792 0.24466 0.09728 1.00000
W2 W 0.25131 0.41680 0.66058 1.00000
W3 W 0.24869 0.58320 0.16058 1.00000
W4 W 0.74869 0.91680 0.83942 1.00000
W5 W 0.75131 0.08320 0.33942 1.00000
W6 W 0.24792 0.25534 0.90272 1.00000
W7 W 0.25208 0.74466 0.40272 1.00000
W8 W 0.75208 0.75534 0.59728 1.00000
W9 W 0.75123 0.41699 0.46896 1.00000
W10 W 0.25123 0.08301 0.53104 1.00000
W11 W 0.24877 0.91699 0.03104 1.00000
W12 W 0.74877 0.58301 0.96896 1.00000
O1 O 0.50984 0.58968 0.43229 1.00000
O2 O 0.00984 0.91032 0.56771 1.00000
O3 O 0.49016 0.08968 0.06771 1.00000
O4 O 0.99016 0.41032 0.93229 1.00000
O5 O 0.50626 0.76897 0.19492 1.00000
O6 O 0.00626 0.73103 0.80508 1.00000
O7 O 0.49374 0.26897 0.30508 1.00000
O8 O 0.99374 0.23103 0.69492 1.00000
O9 O 0.97611 0.75950 0.19256 1.00000
O10 O 0.47611 0.74050 0.80744 1.00000
O11 O 0.02389 0.25950 0.30744 1.00000
O12 O 0.52389 0.24050 0.69256 1.00000
O13 O 0.00650 0.74455 0.99908 1.00000
O14 O 0.50650 0.75545 0.00092 1.00000
O15 O 0.00852 0.57965 0.43417 1.00000
O16 O 0.49350 0.25545 0.49908 1.00000
O17 O 0.25053 0.25580 0.59811 1.00000
O18 O 0.75053 0.24420 0.40189 1.00000
O19 O 0.74947 0.75580 0.90189 1.00000
O20 O 0.24947 0.74420 0.09811 1.00000
O21 O 0.24812 0.08396 0.96507 1.00000
O22 O 0.74812 0.41604 0.03493 1.00000
O23 O 0.75188 0.58396 0.53493 1.00000
O24 O 0.25188 0.91604 0.46507 1.00000
O25 O 0.24812 0.42538 0.83283 1.00000
O26 O 0.74812 0.07462 0.16717 1.00000
O27 O 0.75188 0.92538 0.66717 1.00000
O28 O 0.25188 0.57462 0.33283 1.00000
O29 O 0.00401 0.08046 0.86403 1.00000
O30 O 0.50401 0.41954 0.13597 1.00000
O31 O 0.99599 0.58046 0.63597 1.00000
O32 O 0.49599 0.91954 0.36403 1.00000
O33 O 0.50620 0.08939 0.86595 1.00000
O34 O 0.00620 0.41061 0.13405 1.00000
O35 O 0.49380 0.58939 0.63405 1.00000
O36 O 0.99380 0.91061 0.36595 1.00000
O37 O 0.74570 0.04906 0.76515 1.00000
O38 O 0.24570 0.45094 0.23485 1.00000
O39 O 0.25430 0.54906 0.73485 1.00000
O40 O 0.75430 0.95094 0.26515 1.00000
O41 O 0.49148 0.42035 0.93417 1.00000
O42 O 0.99148 0.07965 0.06583 1.00000
O43 O 0.50852 0.92035 0.56583 1.00000
O44 O 0.99350 0.24455 0.50092 1.00000
