CaWO2
Alexandria ALEXAlex-ID: agm005221397 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7573_spg2
Ca3WO6 W
2023-05-07 08:55:22.865971
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221397).
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 agm005221397
data_agm005221397
_cell_length_a 3.38179
_cell_length_b 9.47908
_cell_length_c 9.25352
_cell_angle_alpha 104.73495
_cell_angle_beta 90.15409
_cell_angle_gamma 100.14350
_cell_volume 282.04267
_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 0.39902 0.29550 0.93619 1.00000
Ca2 Ca 0.60098 0.70450 0.06381 1.00000
Ca3 Ca 0.30470 0.11487 0.25997 1.00000
Ca4 Ca 0.69530 0.88513 0.74003 1.00000
W1 W 0.01132 0.52535 0.75989 1.00000
W2 W 0.32133 0.14292 0.61315 1.00000
W3 W 0.67867 0.85708 0.38685 1.00000
W4 W 0.98868 0.47465 0.24011 1.00000
O1 O 0.56266 0.62356 0.29601 1.00000
O2 O 0.19781 0.89329 0.55411 1.00000
O3 O 0.80219 0.10671 0.44589 1.00000
O4 O 0.43734 0.37644 0.70399 1.00000
O5 O 0.58823 0.68046 0.81298 1.00000
O6 O 0.82326 0.14461 0.76747 1.00000
O7 O 0.41177 0.31954 0.18702 1.00000
O8 O 0.17674 0.85539 0.23253 1.00000
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