W17O47
Alexandria ALEXAlex-ID: agm005268019 · Space group: P2/m (#10)
Basic Information
Formula
W17O47
Alex-ID
agm005268019
Elements
2
Sites
64
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
916.69
ų
Cell a
3.8572
Å
Cell b
12.6152
Å
Cell c
19.2665
Å
α angle
102.10
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
W17O47
W
17.00 · 26.6%
O
47.00 · 73.4%
Energy & Stability
Energy above hull
0.0143
eV/atom
Formation energy
-2.1320
eV/atom
Corrected total energy
-589.6849
eV
Raw total energy
-482.7102
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
0.8051
Total magnetisation
7.3073
μB
Additional Information
Prototype ID
A17B47_3_spg10
Decomposition
WO2 WO3
Computed at
2024-10-10 20:50:38
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: agm005268019).
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 agm005268019
data_agm005268019
_cell_length_a 3.85722
_cell_length_b 12.61518
_cell_length_c 19.26655
_cell_angle_alpha 102.09520
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 916.68883
_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
W1 W 0.00000 0.02599 0.35407 1.00000
W2 W 0.00000 0.97401 0.64593 1.00000
W3 W 0.00000 0.19603 0.21315 1.00000
W4 W 0.00000 0.80397 0.78685 1.00000
W5 W 0.00000 0.49855 0.30720 1.00000
W6 W 0.00000 0.50145 0.69280 1.00000
W7 W 0.00000 0.28608 0.03454 1.00000
W8 W 0.00000 0.71392 0.96546 1.00000
W9 W 0.00000 0.57911 0.12572 1.00000
W10 W 0.00000 0.42089 0.87428 1.00000
W11 W 0.00000 0.78058 0.46006 1.00000
W12 W 0.00000 0.21942 0.53994 1.00000
W13 W 0.00000 0.75830 0.28483 1.00000
W14 W 0.00000 0.24170 0.71517 1.00000
W15 W 0.00000 0.89118 0.14844 1.00000
W16 W 0.00000 0.10882 0.85156 1.00000
W17 W 0.00000 0.50000 0.50000 1.00000
O1 O 0.50000 0.02186 0.35765 1.00000
O2 O 0.50000 0.97814 0.64235 1.00000
O3 O 0.50000 0.19829 0.21647 1.00000
O4 O 0.50000 0.80171 0.78353 1.00000
O5 O 0.50000 0.50877 0.30654 1.00000
O6 O 0.50000 0.49123 0.69346 1.00000
O7 O 0.50000 0.28465 0.03217 1.00000
O8 O 0.50000 0.71535 0.96783 1.00000
O9 O 0.50000 0.58362 0.13106 1.00000
O10 O 0.50000 0.41638 0.86894 1.00000
O11 O 0.50000 0.78047 0.45570 1.00000
O12 O 0.50000 0.21953 0.54430 1.00000
O13 O 0.50000 0.75830 0.28453 1.00000
O14 O 0.50000 0.24170 0.71547 1.00000
O15 O 0.50000 0.88445 0.15279 1.00000
O16 O 0.50000 0.11555 0.84721 1.00000
O17 O 0.50000 0.50000 0.50000 1.00000
O18 O 0.00000 0.11696 0.45597 1.00000
O19 O 0.00000 0.88304 0.54403 1.00000
O20 O 0.00000 0.34556 0.50156 1.00000
O21 O 0.00000 0.65444 0.49844 1.00000
O22 O 0.00000 0.46573 0.39655 1.00000
O23 O 0.00000 0.53427 0.60345 1.00000
O24 O 0.00000 0.35891 0.25520 1.00000
O25 O 0.00000 0.64109 0.74480 1.00000
O26 O 0.00000 0.14582 0.30275 1.00000
O27 O 0.00000 0.85418 0.69725 1.00000
O28 O 0.00000 0.59149 0.23368 1.00000
O29 O 0.00000 0.40851 0.76632 1.00000
O30 O 0.00000 0.66917 0.36064 1.00000
O31 O 0.00000 0.33083 0.63936 1.00000
O32 O 0.00000 0.87102 0.38413 1.00000
O33 O 0.00000 0.12898 0.61587 1.00000
O34 O 0.00000 0.91029 0.26169 1.00000
O35 O 0.00000 0.08971 0.73831 1.00000
O36 O 0.00000 0.74275 0.17599 1.00000
O37 O 0.00000 0.25725 0.82401 1.00000
O38 O 0.00000 0.42992 0.10438 1.00000
O39 O 0.00000 0.57008 0.89562 1.00000
O40 O 0.00000 0.62104 0.04048 1.00000
O41 O 0.00000 0.37896 0.95952 1.00000
O42 O 0.00000 0.03913 0.16301 1.00000
O43 O 0.00000 0.96087 0.83699 1.00000
O44 O 0.00000 0.22111 0.11969 1.00000
O45 O 0.00000 0.77889 0.88031 1.00000
O46 O 0.00000 0.15638 0.94926 1.00000
O47 O 0.00000 0.84362 0.05074 1.00000
