Gd2W2O9
Alexandria ALEXAlex-ID: agm005226779 · Space group: P2_1/c (#14)
Basic Information
Formula
Gd2W2O9
Alex-ID
agm005226779
Elements
3
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
672.63
ų
Cell a
9.8550
Å
Cell b
7.7253
Å
Cell c
9.2919
Å
α angle
71.96
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Gd2W2O9
Gd
8.00 · 15.4%
W
8.00 · 15.4%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0122
eV/atom
Formation energy
-2.9063
eV/atom
Corrected total energy
-545.8930
eV
Raw total energy
-485.8026
eV
Electronic Structure
Indirect band gap
2.7996
eV
Direct band gap
2.8354
eV
DOS at Fermi level
0.0000
Total magnetisation
55.8578
μB
Additional Information
Prototype ID
A2B2C9_16_spg14
Decomposition
Gd2WO6 WO3
Computed at
2022-12-16 10:30:08.976943
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: agm005226779).
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 agm005226779
data_agm005226779
_cell_length_a 9.85500
_cell_length_b 7.72526
_cell_length_c 9.29195
_cell_angle_alpha 71.95592
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 672.62743
_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
Gd1 Gd 0.05755 0.77278 0.65369 1.00000
Gd2 Gd 0.44662 0.70552 0.57323 1.00000
Gd3 Gd 0.44245 0.77278 0.15369 1.00000
Gd4 Gd 0.05338 0.70552 0.07323 1.00000
Gd5 Gd 0.94662 0.29448 0.92677 1.00000
Gd6 Gd 0.55755 0.22722 0.84631 1.00000
Gd7 Gd 0.55338 0.29448 0.42677 1.00000
Gd8 Gd 0.94245 0.22722 0.34631 1.00000
W1 W 0.75072 0.93367 0.73635 1.00000
W2 W 0.74928 0.93367 0.23635 1.00000
W3 W 0.27043 0.41806 0.96623 1.00000
W4 W 0.77043 0.58194 0.53377 1.00000
W5 W 0.22957 0.41806 0.46623 1.00000
W6 W 0.72957 0.58194 0.03377 1.00000
W7 W 0.25072 0.06633 0.76365 1.00000
W8 W 0.24928 0.06633 0.26365 1.00000
O1 O 0.38645 0.99352 0.90596 1.00000
O2 O 0.09465 0.93027 0.84879 1.00000
O3 O 0.28632 0.89287 0.66282 1.00000
O4 O 0.11355 0.99352 0.40596 1.00000
O5 O 0.40535 0.93027 0.34879 1.00000
O6 O 0.62080 0.77919 0.91599 1.00000
O7 O 0.86605 0.73446 0.86022 1.00000
O8 O 0.21368 0.89287 0.16282 1.00000
O9 O 0.68000 0.75048 0.63611 1.00000
O10 O 0.87920 0.77919 0.41599 1.00000
O11 O 0.10275 0.55296 0.88979 1.00000
O12 O 0.63395 0.73446 0.36022 1.00000
O13 O 0.40420 0.49430 0.82128 1.00000
O14 O 0.82000 0.75048 0.13611 1.00000
O15 O 0.20542 0.59147 0.56767 1.00000
O16 O 0.70542 0.40853 0.93233 1.00000
O17 O 0.90420 0.50570 0.67872 1.00000
O18 O 0.39725 0.55296 0.38979 1.00000
O19 O 0.60275 0.44704 0.61021 1.00000
O20 O 0.09580 0.49430 0.32128 1.00000
O21 O 0.29458 0.59147 0.06767 1.00000
O22 O 0.79458 0.40853 0.43233 1.00000
O23 O 0.18000 0.24952 0.86389 1.00000
O24 O 0.59580 0.50570 0.17872 1.00000
O25 O 0.36605 0.26554 0.63978 1.00000
O26 O 0.89725 0.44704 0.11021 1.00000
O27 O 0.12080 0.22081 0.58401 1.00000
O28 O 0.32000 0.24952 0.36389 1.00000
O29 O 0.78632 0.10713 0.83718 1.00000
O30 O 0.13395 0.26554 0.13978 1.00000
O31 O 0.37920 0.22081 0.08401 1.00000
O32 O 0.59465 0.06973 0.65121 1.00000
O33 O 0.88645 0.00648 0.59404 1.00000
O34 O 0.71368 0.10713 0.33718 1.00000
O35 O 0.90535 0.06973 0.15121 1.00000
O36 O 0.61355 0.00648 0.09404 1.00000
