CaHfP3WO12
Alexandria ALEXAlex-ID: agm010935406 · Space group: R3c (#161)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3E12_11_spg161
Ca2P2O7 HfP2O7 W WO2
2024-12-05 15:04:13
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010935406).
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 agm010935406
data_agm010935406
_cell_length_a 9.11556
_cell_length_b 9.11556
_cell_length_c 9.11556
_cell_angle_alpha 58.38801
_cell_angle_beta 58.38801
_cell_angle_gamma 58.38801
_cell_volume 515.83038
_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 0.99738 0.99738 0.99738 1.00000
Ca2 Ca 0.49738 0.49738 0.49738 1.00000
Hf1 Hf 0.14685 0.14685 0.14685 1.00000
Hf2 Hf 0.64685 0.64685 0.64685 1.00000
P1 P 0.45371 0.04345 0.75426 1.00000
P2 P 0.75426 0.45371 0.04345 1.00000
P3 P 0.04345 0.75426 0.45371 1.00000
P4 P 0.95371 0.25426 0.54345 1.00000
P5 P 0.25426 0.54345 0.95371 1.00000
P6 P 0.54345 0.95371 0.25426 1.00000
W1 W 0.35467 0.35467 0.35467 1.00000
W2 W 0.85467 0.85467 0.85467 1.00000
O1 O 0.51165 0.10386 0.30531 1.00000
O2 O 0.10386 0.30531 0.51165 1.00000
O3 O 0.26766 0.05703 0.91967 1.00000
O4 O 0.30531 0.51165 0.10386 1.00000
O5 O 0.60386 0.01165 0.80531 1.00000
O6 O 0.42865 0.22993 0.59527 1.00000
O7 O 0.91967 0.26766 0.05703 1.00000
O8 O 0.59527 0.42865 0.22993 1.00000
O9 O 0.99566 0.20283 0.38381 1.00000
O10 O 0.22993 0.59527 0.42865 1.00000
O11 O 0.92865 0.09527 0.72993 1.00000
O12 O 0.20283 0.38381 0.99566 1.00000
O13 O 0.80531 0.60386 0.01165 1.00000
O14 O 0.05703 0.91967 0.26766 1.00000
O15 O 0.76766 0.41967 0.55703 1.00000
O16 O 0.01165 0.80531 0.60386 1.00000
O17 O 0.41967 0.55703 0.76766 1.00000
O18 O 0.09527 0.72993 0.92865 1.00000
O19 O 0.55703 0.76766 0.41967 1.00000
O20 O 0.38381 0.99566 0.20283 1.00000
O21 O 0.70283 0.49566 0.88381 1.00000
O22 O 0.72993 0.92865 0.09527 1.00000
O23 O 0.88381 0.70283 0.49566 1.00000
O24 O 0.49566 0.88381 0.70283 1.00000
