CaP3W3O13
Alexandria ALEXAlex-ID: agm006229780 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D13_0_spg11
Ca2P2O7 P3(WO6)2 W WO2
2024-10-30 04:06:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006229780).
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 agm006229780
data_agm006229780
_cell_length_a 6.72854
_cell_length_b 7.72097
_cell_length_c 10.76325
_cell_angle_alpha 81.41213
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 552.89056
_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 0.75000 0.35538 0.19051 1.00000
Ca2 Ca 0.25000 0.64462 0.80949 1.00000
P1 P 0.25000 0.77912 0.50208 1.00000
P2 P 0.75000 0.22088 0.49792 1.00000
P3 P 0.25000 0.25218 0.76396 1.00000
P4 P 0.75000 0.74782 0.23604 1.00000
P5 P 0.75000 0.67488 0.89000 1.00000
P6 P 0.25000 0.32512 0.11000 1.00000
W1 W 0.25000 0.64905 0.21261 1.00000
W2 W 0.75000 0.35095 0.78739 1.00000
W3 W 0.25000 0.23284 0.43899 1.00000
W4 W 0.50000 0.00000 0.00000 1.00000
W5 W 0.75000 0.76716 0.56101 1.00000
W6 W 0.00000 0.00000 0.00000 1.00000
O1 O 0.75000 0.63919 0.74919 1.00000
O2 O 0.56855 0.25250 0.40672 1.00000
O3 O 0.25000 0.18198 0.63962 1.00000
O4 O 0.55418 0.77296 0.90719 1.00000
O5 O 0.75000 0.36165 0.58733 1.00000
O6 O 0.75000 0.10825 0.89723 1.00000
O7 O 0.25000 0.63835 0.41267 1.00000
O8 O 0.05418 0.22704 0.09281 1.00000
O9 O 0.25000 0.96313 0.42396 1.00000
O10 O 0.75000 0.03687 0.57604 1.00000
O11 O 0.07118 0.37189 0.78384 1.00000
O12 O 0.25000 0.89175 0.10277 1.00000
O13 O 0.57118 0.62811 0.21616 1.00000
O14 O 0.75000 0.48767 0.96560 1.00000
O15 O 0.75000 0.81802 0.36038 1.00000
O16 O 0.44582 0.22704 0.09281 1.00000
O17 O 0.93145 0.25250 0.40672 1.00000
O18 O 0.43145 0.74750 0.59328 1.00000
O19 O 0.42882 0.37189 0.78384 1.00000
O20 O 0.25000 0.36081 0.25081 1.00000
O21 O 0.75000 0.91279 0.12856 1.00000
O22 O 0.25000 0.08721 0.87144 1.00000
O23 O 0.92882 0.62811 0.21616 1.00000
O24 O 0.94582 0.77296 0.90719 1.00000
O25 O 0.06855 0.74750 0.59328 1.00000
O26 O 0.25000 0.51233 0.03440 1.00000
