HfMo3(PO4)6
Alexandria ALEXAlex-ID: agm021004447 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_0_spg146
MoPO5 MoP2O7 HfP2O7
2025-01-28 12:14:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021004447).
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 agm021004447
data_agm021004447
_cell_length_a 8.99680
_cell_length_b 8.99680
_cell_length_c 8.99680
_cell_angle_alpha 58.69656
_cell_angle_beta 58.69656
_cell_angle_gamma 58.69656
_cell_volume 499.59460
_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
Hf1 Hf 0.14013 0.14013 0.14013 1.00000
Mo1 Mo 0.85726 0.85726 0.85726 1.00000
Mo2 Mo 0.64163 0.64163 0.64163 1.00000
Mo3 Mo 0.35660 0.35660 0.35660 1.00000
P1 P 0.96372 0.53582 0.25049 1.00000
P2 P 0.53582 0.25049 0.96372 1.00000
P3 P 0.25049 0.96372 0.53582 1.00000
P4 P 0.74286 0.03596 0.46903 1.00000
P5 P 0.46903 0.74286 0.03596 1.00000
P6 P 0.03596 0.46903 0.74286 1.00000
O1 O 0.87284 0.50005 0.70123 1.00000
O2 O 0.70123 0.87284 0.50005 1.00000
O3 O 0.94945 0.70743 0.07685 1.00000
O4 O 0.50005 0.70123 0.87284 1.00000
O5 O 0.78256 0.57366 0.41599 1.00000
O6 O 0.99184 0.36343 0.23140 1.00000
O7 O 0.70743 0.07685 0.94945 1.00000
O8 O 0.57366 0.41599 0.78256 1.00000
O9 O 0.41599 0.78256 0.57366 1.00000
O10 O 0.76051 0.01330 0.64053 1.00000
O11 O 0.91759 0.05077 0.29965 1.00000
O12 O 0.64053 0.76051 0.01330 1.00000
O13 O 0.36343 0.23140 0.99184 1.00000
O14 O 0.07685 0.94945 0.70743 1.00000
O15 O 0.23140 0.99184 0.36343 1.00000
O16 O 0.57809 0.21695 0.43059 1.00000
O17 O 0.43059 0.57809 0.21695 1.00000
O18 O 0.29965 0.91759 0.05077 1.00000
O19 O 0.01330 0.64053 0.76051 1.00000
O20 O 0.21695 0.43059 0.57809 1.00000
O21 O 0.50433 0.29218 0.12776 1.00000
O22 O 0.05077 0.29965 0.91759 1.00000
O23 O 0.29218 0.12776 0.50433 1.00000
O24 O 0.12776 0.50433 0.29218 1.00000
