Na2V2NiH4(OF)6
Alexandria ALEXAlex-ID: agm005245136 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E6F6_0_spg14
H2O NaV(OF)2 NiF2
2024-10-19 04:09:03
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005245136).
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 agm005245136
data_agm005245136
_cell_length_a 8.29072
_cell_length_b 5.33060
_cell_length_c 10.49267
_cell_angle_alpha 90.00000
_cell_angle_beta 90.26947
_cell_angle_gamma 90.00000
_cell_volume 463.71295
_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 0.45099 0.95738 0.83708 1.00000
Na2 Na 0.54901 0.45738 0.66292 1.00000
Na3 Na 0.54901 0.04262 0.16292 1.00000
Na4 Na 0.45099 0.54262 0.33708 1.00000
V1 V 0.71161 0.53004 0.01001 1.00000
V2 V 0.28839 0.03004 0.48999 1.00000
V3 V 0.28839 0.46996 0.98999 1.00000
V4 V 0.71161 0.96996 0.51001 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Ni2 Ni 0.00000 0.50000 0.50000 1.00000
H1 H 0.83858 0.96687 0.77938 1.00000
H2 H 0.16142 0.46687 0.72062 1.00000
H3 H 0.16142 0.03313 0.22062 1.00000
H4 H 0.83858 0.53313 0.27938 1.00000
H5 H 0.00052 0.10963 0.76209 1.00000
H6 H 0.99948 0.60963 0.73791 1.00000
H7 H 0.99948 0.89037 0.23791 1.00000
H8 H 0.00052 0.39037 0.26209 1.00000
O1 O 0.95397 0.95935 0.80309 1.00000
O2 O 0.04603 0.45935 0.69691 1.00000
O3 O 0.04603 0.04065 0.19691 1.00000
O4 O 0.95397 0.54065 0.30309 1.00000
O5 O 0.85874 0.32130 0.99505 1.00000
O6 O 0.14126 0.82130 0.50495 1.00000
O7 O 0.14126 0.67870 0.00495 1.00000
O8 O 0.85874 0.17870 0.49505 1.00000
O9 O 0.79926 0.80581 0.04882 1.00000
O10 O 0.20074 0.30581 0.45118 1.00000
O11 O 0.20074 0.19419 0.95118 1.00000
O12 O 0.79926 0.69419 0.54882 1.00000
F1 F 0.52443 0.27579 0.97292 1.00000
F2 F 0.47557 0.77579 0.52708 1.00000
F3 F 0.47557 0.72421 0.02708 1.00000
F4 F 0.52443 0.22421 0.47292 1.00000
F5 F 0.67878 0.61235 0.83731 1.00000
F6 F 0.32122 0.11235 0.66269 1.00000
F7 F 0.32122 0.38765 0.16269 1.00000
F8 F 0.67878 0.88765 0.33731 1.00000
F9 F 0.65962 0.44027 0.18459 1.00000
F10 F 0.34038 0.94027 0.31541 1.00000
F11 F 0.34038 0.55973 0.81541 1.00000
F12 F 0.65962 0.05973 0.68459 1.00000
