ZnW3O7
Alexandria ALEXAlex-ID: agm006231237 · Space group: Pnma (#62)
Basic Information
Formula
ZnW3O7
Alex-ID
agm006231237
Elements
3
Sites
44
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
588.80
ų
Cell a
6.5279
Å
Cell b
7.8917
Å
Cell c
11.4293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZnW3O7
Zn
4.00 · 9.1%
W
12.00 · 27.3%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.2920
eV/atom
Formation energy
-1.7107
eV/atom
Corrected total energy
-374.6498
eV
Raw total energy
-302.7737
eV
Electronic Structure
Indirect band gap
0.9551
eV
Direct band gap
0.9551
eV
DOS at Fermi level
-0.0268
Total magnetisation
24.0000
μB
Additional Information
Prototype ID
AB3C7_28_spg62
Decomposition
WO2 ZnO
Computed at
2024-10-22 05:55:40
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: agm006231237).
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 agm006231237
data_agm006231237
_cell_length_a 6.52786
_cell_length_b 7.89175
_cell_length_c 11.42935
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 588.79734
_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
Zn1 Zn 0.87955 0.51902 0.75000 1.00000
Zn2 Zn 0.37955 0.98098 0.25000 1.00000
Zn3 Zn 0.12045 0.48098 0.25000 1.00000
Zn4 Zn 0.62045 0.01902 0.75000 1.00000
W1 W 0.24793 0.73023 0.03048 1.00000
W2 W 0.74793 0.76977 0.96952 1.00000
W3 W 0.75207 0.26977 0.53048 1.00000
W4 W 0.25207 0.23023 0.46952 1.00000
W5 W 0.24808 0.77112 0.75000 1.00000
W6 W 0.74808 0.72888 0.25000 1.00000
W7 W 0.75192 0.22888 0.25000 1.00000
W8 W 0.25192 0.27112 0.75000 1.00000
W9 W 0.74793 0.76977 0.53048 1.00000
W10 W 0.24793 0.73023 0.46952 1.00000
W11 W 0.25207 0.23023 0.03048 1.00000
W12 W 0.75207 0.26977 0.96952 1.00000
O1 O 0.55028 0.25006 0.10899 1.00000
O2 O 0.05028 0.24994 0.89101 1.00000
O3 O 0.44972 0.74994 0.60899 1.00000
O4 O 0.94972 0.75006 0.39101 1.00000
O5 O 0.44972 0.74994 0.89101 1.00000
O6 O 0.94972 0.75006 0.10899 1.00000
O7 O 0.55028 0.25006 0.39101 1.00000
O8 O 0.05028 0.24994 0.60899 1.00000
O9 O 0.95104 0.21376 0.10679 1.00000
O10 O 0.45104 0.28624 0.89321 1.00000
O11 O 0.04896 0.78624 0.60679 1.00000
O12 O 0.54896 0.71376 0.39321 1.00000
O13 O 0.04896 0.78624 0.89321 1.00000
O14 O 0.54896 0.71376 0.10679 1.00000
O15 O 0.95104 0.21376 0.39321 1.00000
O16 O 0.45104 0.28624 0.60679 1.00000
O17 O 0.32096 0.02020 0.75000 1.00000
O18 O 0.82096 0.47980 0.25000 1.00000
O19 O 0.67904 0.97980 0.25000 1.00000
O20 O 0.17904 0.52020 0.75000 1.00000
O21 O 0.22257 0.48485 0.40974 1.00000
O22 O 0.72257 0.01515 0.59026 1.00000
O23 O 0.77743 0.51515 0.90974 1.00000
O24 O 0.27743 0.98485 0.09026 1.00000
O25 O 0.77743 0.51515 0.59026 1.00000
O26 O 0.27743 0.98485 0.40974 1.00000
O27 O 0.22257 0.48485 0.09026 1.00000
O28 O 0.72257 0.01515 0.90974 1.00000
