Ca2PrWO6
Alexandria ALEXAlex-ID: agm002298671 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_17_spg2
Pr6WO12 Ca3WO6 W
2018-10-15 13:08:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002298671).
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 agm002298671
data_agm002298671
_cell_length_a 5.99760
_cell_length_b 5.84482
_cell_length_c 5.95539
_cell_angle_alpha 59.25676
_cell_angle_beta 59.73724
_cell_angle_gamma 59.07905
_cell_volume 145.45057
_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
Pr1 Pr 0.00002 0.50000 0.50000 1.00000
Ca1 Ca 0.75194 0.28927 0.20765 1.00000
Ca2 Ca 0.24809 0.71073 0.79235 1.00000
O1 O 0.81414 0.69285 0.15191 1.00000
O2 O 0.65972 0.30607 0.84898 1.00000
O3 O 0.18589 0.30714 0.84809 1.00000
O4 O 0.34031 0.69393 0.15102 1.00000
O5 O 0.28302 0.08140 0.35181 1.00000
O6 O 0.71702 0.91860 0.64819 1.00000
W1 W 0.50002 1.00000 0.00000 1.00000
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