Na2Ni4Mo4(HO4)5
Alexandria ALEXAlex-ID: agm005262232 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C4D5E20_2_spg2
Na2Ni2(MoO4)3 NaNi2Mo2H3O10 NiMoO4 NaO4 Ni3Mo2(HO5)2
2024-10-19 03:48:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262232).
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 agm005262232
data_agm005262232
_cell_length_a 5.65717
_cell_length_b 11.31073
_cell_length_c 11.08161
_cell_angle_alpha 40.26928
_cell_angle_beta 64.05786
_cell_angle_gamma 68.76425
_cell_volume 411.65691
_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
Na1 Na 0.49989 0.50025 0.49969 1.00000
Na2 Na 0.50011 0.99975 0.50031 1.00000
Ni1 Ni 0.00000 0.25000 0.00000 1.00000
Ni2 Ni 0.50575 0.00238 0.99829 1.00000
Ni3 Ni 0.49425 0.49762 0.00171 1.00000
Ni4 Ni 0.00000 0.75000 0.00000 1.00000
Mo1 Mo 0.08305 0.18188 0.71546 1.00000
Mo2 Mo 0.07652 0.68207 0.71622 1.00000
Mo3 Mo 0.91695 0.31812 0.28454 1.00000
Mo4 Mo 0.92348 0.81793 0.28378 1.00000
H1 H 0.34588 0.07142 0.20612 1.00000
H2 H 0.31926 0.54807 0.22069 1.00000
H3 H 0.50000 0.75000 0.00000 1.00000
H4 H 0.65412 0.42858 0.79388 1.00000
H5 H 0.68074 0.95193 0.77931 1.00000
O1 O 0.35037 0.13836 0.07559 1.00000
O2 O 0.26562 0.27687 0.25867 1.00000
O3 O 0.24153 0.37821 0.47995 1.00000
O4 O 0.35447 0.63691 0.07879 1.00000
O5 O 0.17464 0.14357 0.88516 1.00000
O6 O 0.81481 0.00525 0.25811 1.00000
O7 O 0.27287 0.77895 0.25591 1.00000
O8 O 0.18519 0.49475 0.74189 1.00000
O9 O 0.82536 0.35643 0.11484 1.00000
O10 O 0.75847 0.12179 0.52005 1.00000
O11 O 0.23636 0.87934 0.48302 1.00000
O12 O 0.16572 0.63903 0.88992 1.00000
O13 O 0.81157 0.50675 0.25656 1.00000
O14 O 0.73438 0.22313 0.74133 1.00000
O15 O 0.18843 0.99325 0.74344 1.00000
O16 O 0.83428 0.86097 0.11008 1.00000
O17 O 0.64963 0.36164 0.92441 1.00000
O18 O 0.76364 0.62066 0.51698 1.00000
O19 O 0.72713 0.72105 0.74409 1.00000
O20 O 0.64553 0.86309 0.92121 1.00000
