V2Ni(H4O5)2
Alexandria ALEXAlex-ID: agm005252595 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8D10_5_spg15
V2NiO6 H2O
2024-10-18 14:13:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005252595).
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 agm005252595
data_agm005252595
_cell_length_a 8.40598
_cell_length_b 8.40598
_cell_length_c 6.94321
_cell_angle_alpha 71.50147
_cell_angle_beta 108.49853
_cell_angle_gamma 109.85603
_cell_volume 425.35811
_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
V1 V 0.13772 0.93073 0.69618 1.00000
V2 V 0.93073 0.13772 0.80382 1.00000
V3 V 0.86228 0.06927 0.30382 1.00000
V4 V 0.06927 0.86228 0.19618 1.00000
Ni1 Ni 0.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.50000 0.00000 0.50000 1.00000
H1 H 0.63624 0.24008 0.00071 1.00000
H2 H 0.24008 0.63624 0.49929 1.00000
H3 H 0.36376 0.75992 0.99929 1.00000
H4 H 0.75992 0.36376 0.50071 1.00000
H5 H 0.46585 0.19315 0.82350 1.00000
H6 H 0.19315 0.46585 0.67650 1.00000
H7 H 0.53415 0.80685 0.17650 1.00000
H8 H 0.80685 0.53415 0.32350 1.00000
H9 H 0.45505 0.22597 0.13902 1.00000
H10 H 0.22597 0.45505 0.36098 1.00000
H11 H 0.54495 0.77403 0.86098 1.00000
H12 H 0.77403 0.54495 0.63902 1.00000
H13 H 0.53071 0.32611 0.31880 1.00000
H14 H 0.32611 0.53071 0.18120 1.00000
H15 H 0.46929 0.67389 0.68120 1.00000
H16 H 0.67389 0.46929 0.81880 1.00000
O1 O 0.10717 0.98991 0.92750 1.00000
O2 O 0.98991 0.10717 0.57250 1.00000
O3 O 0.89283 0.01009 0.07250 1.00000
O4 O 0.01009 0.89283 0.42750 1.00000
O5 O 0.03486 0.34267 0.82776 1.00000
O6 O 0.34267 0.03486 0.67224 1.00000
O7 O 0.96514 0.65733 0.17224 1.00000
O8 O 0.65733 0.96514 0.32776 1.00000
O9 O 0.85842 0.27646 0.16944 1.00000
O10 O 0.27646 0.85842 0.33056 1.00000
O11 O 0.14158 0.72354 0.83056 1.00000
O12 O 0.72354 0.14158 0.66944 1.00000
O13 O 0.44917 0.21642 0.28398 1.00000
O14 O 0.21642 0.44917 0.21602 1.00000
O15 O 0.55083 0.78358 0.71602 1.00000
O16 O 0.78358 0.55083 0.78398 1.00000
O17 O 0.52708 0.27247 0.91925 1.00000
O18 O 0.27247 0.52708 0.58075 1.00000
O19 O 0.47292 0.72753 0.08075 1.00000
O20 O 0.72753 0.47292 0.41925 1.00000
