ZrW22
Alexandria ALEXAlex-ID: agm006221502 · Space group: Fd-3m (#227)
Basic Information
Formula
ZrW22
Alex-ID
agm006221502
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
781.11
ų
Cell a
10.3374
Å
Cell b
10.3374
Å
Cell c
10.3374
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZrW22
W
44.00 · 95.7%
Zr
2.00 · 4.3%
Energy & Stability
Energy above hull
0.5155
eV/atom
Formation energy
0.4965
eV/atom
Corrected total energy
-564.1967
eV
Raw total energy
-564.1967
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
41.9716
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB22_0_spg227
Decomposition
ZrW2 W
Computed at
2023-11-03 12:41:38
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: agm006221502).
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 agm006221502
data_agm006221502
_cell_length_a 10.33735
_cell_length_b 10.33735
_cell_length_c 10.33735
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 781.11116
_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 0.19680 0.68037 0.44247 1.00000
W2 W 0.94247 0.68037 0.69680 1.00000
W3 W 0.68037 0.19680 0.18037 1.00000
W4 W 0.68037 0.94247 0.18037 1.00000
W5 W 0.68037 0.19680 0.44247 1.00000
W6 W 0.68037 0.94247 0.69680 1.00000
W7 W 0.94247 0.68037 0.18037 1.00000
W8 W 0.19680 0.68037 0.18037 1.00000
W9 W 0.68037 0.68037 0.44247 1.00000
W10 W 0.68037 0.68037 0.69680 1.00000
W11 W 0.19680 0.94247 0.18037 1.00000
W12 W 0.94247 0.19680 0.18037 1.00000
W13 W 0.05753 0.31963 0.30320 1.00000
W14 W 0.80320 0.31963 0.55753 1.00000
W15 W 0.31963 0.80320 0.81963 1.00000
W16 W 0.31963 0.05753 0.81963 1.00000
W17 W 0.05753 0.80320 0.81963 1.00000
W18 W 0.80320 0.05753 0.81963 1.00000
W19 W 0.31963 0.31963 0.55753 1.00000
W20 W 0.31963 0.31963 0.30320 1.00000
W21 W 0.05753 0.31963 0.81963 1.00000
W22 W 0.80320 0.31963 0.81963 1.00000
W23 W 0.31963 0.05753 0.30320 1.00000
W24 W 0.31963 0.80320 0.55753 1.00000
W25 W 0.51346 0.23654 0.73654 1.00000
W26 W 0.23654 0.51346 0.01346 1.00000
W27 W 0.51346 0.51346 0.73654 1.00000
W28 W 0.23654 0.23654 0.01346 1.00000
W29 W 0.23654 0.51346 0.73654 1.00000
W30 W 0.51346 0.23654 0.01346 1.00000
W31 W 0.76346 0.76346 0.98654 1.00000
W32 W 0.48654 0.48654 0.26346 1.00000
W33 W 0.76346 0.48654 0.98654 1.00000
W34 W 0.48654 0.76346 0.26346 1.00000
W35 W 0.76346 0.48654 0.26346 1.00000
W36 W 0.48654 0.76346 0.98654 1.00000
W37 W 0.00000 0.00000 0.00000 1.00000
W38 W 0.50000 0.00000 0.50000 1.00000
W39 W 0.00000 0.00000 0.50000 1.00000
W40 W 0.00000 0.50000 0.50000 1.00000
W41 W 0.50000 0.50000 0.50000 1.00000
W42 W 0.00000 0.50000 0.00000 1.00000
W43 W 0.50000 0.50000 0.00000 1.00000
W44 W 0.50000 0.00000 0.00000 1.00000
Zr1 Zr 0.87500 0.87500 0.37500 1.00000
Zr2 Zr 0.12500 0.12500 0.62500 1.00000
