WO2
Alexandria ALEXAlex-ID: agm005219086 · Space group: P1 (#1)
Basic Information
Formula
WO2
Alex-ID
agm005219086
Elements
2
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
624.66
ų
Cell a
5.6730
Å
Cell b
5.7570
Å
Cell c
20.3441
Å
α angle
89.93
°
β angle
89.73
°
γ angle
70.08
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
WO2
O
32.00 · 66.7%
W
16.00 · 33.3%
Energy & Stability
Energy above hull
0.1681
eV/atom
Formation energy
-1.8834
eV/atom
Corrected total energy
-456.3172
eV
Raw total energy
-364.2280
eV
Electronic Structure
Indirect band gap
1.2654
eV
Direct band gap
1.2654
eV
DOS at Fermi level
-0.0008
Total magnetisation
32.0000
μB
Additional Information
Prototype ID
AB2_2180_spg1
Decomposition
WO2
Computed at
2022-12-03 02:40:25
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: agm005219086).
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 agm005219086
data_agm005219086
_cell_length_a 5.67300
_cell_length_b 5.75703
_cell_length_c 20.34413
_cell_angle_alpha 89.92582
_cell_angle_beta 89.73040
_cell_angle_gamma 70.07770
_cell_volume 624.66196
_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
O1 O 0.31032 0.41660 0.96475 1.00000
O2 O 0.11249 0.59932 0.83991 1.00000
O3 O 0.92150 0.80098 0.96516 1.00000
O4 O 0.87608 0.37297 0.91461 1.00000
O5 O 0.61492 0.10282 0.82588 1.00000
O6 O 0.81703 0.91593 0.70205 1.00000
O7 O 0.63873 0.62108 0.78869 1.00000
O8 O 0.59694 0.11480 0.56980 1.00000
O9 O 0.42739 0.30367 0.70210 1.00000
O10 O 0.40896 0.90611 0.92192 1.00000
O11 O 0.38571 0.88072 0.65034 1.00000
O12 O 0.12712 0.13055 0.78859 1.00000
O13 O 0.40515 0.40542 0.45139 1.00000
O14 O 0.10120 0.61888 0.57347 1.00000
O15 O 0.09320 0.12591 0.53892 1.00000
O16 O 0.09917 0.61766 0.33218 1.00000
O17 O 0.90941 0.90165 0.45152 1.00000
O18 O 0.91182 0.40153 0.66353 1.00000
O19 O 0.90739 0.40363 0.42058 1.00000
O20 O 0.59914 0.61706 0.53933 1.00000
O21 O 0.59835 0.11946 0.33178 1.00000
O22 O 0.90870 0.90123 0.21332 1.00000
O23 O 0.60193 0.61755 0.30192 1.00000
O24 O 0.61616 0.10665 0.10103 1.00000
O25 O 0.40829 0.40302 0.21402 1.00000
O26 O 0.40824 0.90452 0.42153 1.00000
O27 O 0.40066 0.90156 0.18375 1.00000
O28 O 0.09722 0.11969 0.30146 1.00000
O29 O 0.11631 0.60712 0.08667 1.00000
O30 O 0.14201 0.11555 0.05120 1.00000
O31 O 0.90831 0.40780 0.17891 1.00000
O32 O 0.62048 0.63613 0.05151 1.00000
W1 W 0.76920 0.73931 0.87665 1.00000
W2 W 0.46684 0.95375 0.74563 1.00000
W3 W 0.24870 0.26125 0.87659 1.00000
W4 W 0.75010 0.26081 0.49477 1.00000
W5 W 0.25293 0.25240 0.61479 1.00000
W6 W 0.77361 0.26735 0.74366 1.00000
W7 W 0.25397 0.76157 0.25756 1.00000
W8 W 0.75446 0.75775 0.61429 1.00000
W9 W 0.75305 0.76068 0.37622 1.00000
W10 W 0.25268 0.76210 0.49630 1.00000
W11 W 0.25344 0.26159 0.37617 1.00000
W12 W 0.75461 0.76784 0.13794 1.00000
W13 W 0.27391 0.25031 0.13825 1.00000
W14 W 0.75541 0.26213 0.25628 1.00000
W15 W 0.96112 0.45158 0.00896 1.00000
W16 W 0.27187 0.76818 0.00448 1.00000
