NiMo3(PO4)6
Alexandria ALEXAlex-ID: agm021023968 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_0_spg146
MoPO5 Ni(PO3)2 Mo2P3O13
2024-12-05 20:52:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021023968).
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 agm021023968
data_agm021023968
_cell_length_a 8.90368
_cell_length_b 8.90368
_cell_length_c 8.90368
_cell_angle_alpha 58.47317
_cell_angle_beta 58.47317
_cell_angle_gamma 58.47317
_cell_volume 481.67212
_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
Ni1 Ni 0.85924 0.85924 0.85924 1.00000
Mo1 Mo 0.14309 0.14309 0.14309 1.00000
Mo2 Mo 0.35820 0.35820 0.35820 1.00000
Mo3 Mo 0.64161 0.64161 0.64161 1.00000
P1 P 0.47299 0.03502 0.74870 1.00000
P2 P 0.74870 0.47299 0.03502 1.00000
P3 P 0.03502 0.74870 0.47299 1.00000
P4 P 0.96363 0.24727 0.53676 1.00000
P5 P 0.24727 0.53676 0.96363 1.00000
P6 P 0.53676 0.96363 0.24727 1.00000
O1 O 0.48221 0.12418 0.31394 1.00000
O2 O 0.12418 0.31394 0.48221 1.00000
O3 O 0.29758 0.04797 0.92960 1.00000
O4 O 0.31394 0.48221 0.12418 1.00000
O5 O 0.40710 0.22370 0.58911 1.00000
O6 O 0.64674 0.02388 0.74630 1.00000
O7 O 0.92960 0.29758 0.04797 1.00000
O8 O 0.58911 0.40710 0.22370 1.00000
O9 O 0.22370 0.58911 0.40710 1.00000
O10 O 0.98661 0.23748 0.35544 1.00000
O11 O 0.97338 0.06820 0.69776 1.00000
O12 O 0.23748 0.35544 0.98661 1.00000
O13 O 0.74630 0.64674 0.02388 1.00000
O14 O 0.04797 0.92960 0.29758 1.00000
O15 O 0.02388 0.74630 0.64674 1.00000
O16 O 0.77898 0.41452 0.57354 1.00000
O17 O 0.41452 0.57354 0.77898 1.00000
O18 O 0.06820 0.69776 0.97338 1.00000
O19 O 0.35544 0.98661 0.23748 1.00000
O20 O 0.57354 0.77898 0.41452 1.00000
O21 O 0.70653 0.49411 0.87449 1.00000
O22 O 0.69776 0.97338 0.06820 1.00000
O23 O 0.87449 0.70653 0.49411 1.00000
O24 O 0.49411 0.87449 0.70653 1.00000
