Y2NiH4(SeO6)2
Alexandria ALEXAlex-ID: agm006291326 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E12_15_spg14
YHSeO5 YNiH3SeO7
2024-12-27 23:49:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006291326).
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 agm006291326
data_agm006291326
_cell_length_a 7.11116
_cell_length_b 6.48950
_cell_length_c 11.35686
_cell_angle_alpha 90.00000
_cell_angle_beta 104.96205
_cell_angle_gamma 90.00000
_cell_volume 506.32644
_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
Y1 Y 0.89277 0.00934 0.69658 1.00000
Y2 Y 0.10723 0.50934 0.80342 1.00000
Y3 Y 0.10723 0.99066 0.30342 1.00000
Y4 Y 0.89277 0.49066 0.19658 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Ni2 Ni 0.00000 0.50000 0.50000 1.00000
H1 H 0.16734 0.70680 0.11321 1.00000
H2 H 0.83266 0.20680 0.38679 1.00000
H3 H 0.83266 0.29320 0.88679 1.00000
H4 H 0.16734 0.79320 0.61321 1.00000
H5 H 0.23088 0.90132 0.88626 1.00000
H6 H 0.76912 0.40132 0.61374 1.00000
H7 H 0.76912 0.09868 0.11374 1.00000
H8 H 0.23088 0.59868 0.38626 1.00000
Se1 Se 0.34886 0.18068 0.62526 1.00000
Se2 Se 0.65114 0.68068 0.87474 1.00000
Se3 Se 0.65114 0.81932 0.37474 1.00000
Se4 Se 0.34886 0.31932 0.12526 1.00000
O1 O 0.05243 0.77058 0.13136 1.00000
O2 O 0.94757 0.27058 0.36864 1.00000
O3 O 0.94757 0.22942 0.86864 1.00000
O4 O 0.05243 0.72942 0.63136 1.00000
O5 O 0.09933 0.84496 0.87203 1.00000
O6 O 0.90067 0.34496 0.62797 1.00000
O7 O 0.90067 0.15504 0.12797 1.00000
O8 O 0.09933 0.65504 0.37203 1.00000
O9 O 0.22838 0.16367 0.73655 1.00000
O10 O 0.77162 0.66367 0.76345 1.00000
O11 O 0.77162 0.83633 0.26345 1.00000
O12 O 0.22838 0.33633 0.23655 1.00000
O13 O 0.26476 0.99569 0.52198 1.00000
O14 O 0.73524 0.49569 0.97802 1.00000
O15 O 0.73524 0.00431 0.47802 1.00000
O16 O 0.26476 0.50431 0.02198 1.00000
O17 O 0.58301 0.14367 0.69064 1.00000
O18 O 0.41699 0.64367 0.80936 1.00000
O19 O 0.41699 0.85633 0.30936 1.00000
O20 O 0.58301 0.35633 0.19064 1.00000
O21 O 0.30365 0.41450 0.56436 1.00000
O22 O 0.69635 0.91450 0.93564 1.00000
O23 O 0.69635 0.58550 0.43564 1.00000
O24 O 0.30365 0.08550 0.06436 1.00000
