CaWO2
Alexandria ALEXAlex-ID: agm005288638 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_6978_spg2
Ca3WO6 W
2023-05-07 09:16:52.085806
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288638).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005288638
data_agm005288638
_cell_length_a 2.95001
_cell_length_b 8.61560
_cell_length_c 8.93840
_cell_angle_alpha 88.80716
_cell_angle_beta 100.33891
_cell_angle_gamma 98.70828
_cell_volume 220.90999
_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
Ca1 Ca 0.85077 0.47594 0.73891 1.00000
Ca2 Ca 0.14923 0.52406 0.26109 1.00000
Ca3 Ca 0.64676 0.81207 0.97046 1.00000
Ca4 Ca 0.35324 0.18793 0.02954 1.00000
W1 W 0.08791 0.17514 0.39038 1.00000
W2 W 0.65777 0.11142 0.68576 1.00000
W3 W 0.34223 0.88858 0.31424 1.00000
W4 W 0.91209 0.82486 0.60962 1.00000
O1 O 0.30675 0.70247 0.46387 1.00000
O2 O 0.85885 0.03609 0.17336 1.00000
O3 O 0.14115 0.96391 0.82664 1.00000
O4 O 0.69325 0.29753 0.53613 1.00000
O5 O 0.55633 0.31587 0.25554 1.00000
O6 O 0.28930 0.27212 0.79226 1.00000
O7 O 0.44367 0.68413 0.74446 1.00000
O8 O 0.71070 0.72788 0.20774 1.00000
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