NiSeO3
Alexandria ALEXAlex-ID: agm002171978 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_104_spg12
NiSeO3
2018-08-17 10:44:06
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002171978).
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
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# CIF generated by HEAS from Alexandria entry agm002171978
data_agm002171978
_cell_length_a 4.92215
_cell_length_b 4.92218
_cell_length_c 7.47705
_cell_angle_alpha 68.50405
_cell_angle_beta 68.50472
_cell_angle_gamma 101.88895
_cell_volume 144.20551
_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 1.00000 0.50000 0.00000 1.00000
Ni2 Ni 0.50000 1.00000 0.00000 1.00000
O1 O 0.49485 0.87234 0.76486 1.00000
O2 O 0.87234 0.49485 0.76486 1.00000
O3 O 0.27440 0.27440 0.88911 1.00000
O4 O 0.50516 0.12766 0.23514 1.00000
O5 O 0.72560 0.72560 0.11090 1.00000
O6 O 0.12766 0.50515 0.23514 1.00000
Se1 Se 0.38510 0.38511 0.32274 1.00000
Se2 Se 0.61490 0.61489 0.67726 1.00000
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