Ca(WO2)4
Alexandria ALEXAlex-ID: agm005516513 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_7_spg8
CaWO4 WO2 W
2023-06-02 02:40:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005516513).
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
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# CIF generated by HEAS from Alexandria entry agm005516513
data_agm005516513
_cell_length_a 3.31692
_cell_length_b 7.64114
_cell_length_c 7.85113
_cell_angle_alpha 93.74106
_cell_angle_beta 102.37107
_cell_angle_gamma 101.97736
_cell_volume 188.87827
_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 0.50763 0.11094 0.89621 1.00000
O1 O 0.48368 0.29726 0.63982 1.00000
O2 O 0.22959 0.65945 0.78809 1.00000
O3 O 0.80754 0.33625 0.30385 1.00000
O4 O 0.55257 0.66392 0.44931 1.00000
O5 O 0.83669 0.98635 0.69608 1.00000
O6 O 0.88806 0.62340 0.13135 1.00000
O7 O 0.19026 0.02598 0.39615 1.00000
O8 O 0.16237 0.33617 0.97229 1.00000
W1 W 0.18046 0.80713 0.56803 1.00000
W2 W 0.36192 0.49418 0.22900 1.00000
W3 W 0.69454 0.50875 0.86054 1.00000
W4 W 0.83109 0.17410 0.49993 1.00000
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