Pu2NiSe3
Alexandria ALEXAlex-ID: agm040464065 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1779_spg62
Ni3Se2 Pu3Se4 Ni
2025-04-15 09:47:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040464065).
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 agm040464065
data_agm040464065
_cell_length_a 4.03162
_cell_length_b 11.08274
_cell_length_c 11.66037
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 521.00165
_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
Pu1 Pu 0.25000 0.01011 0.19178 1.00000
Pu2 Pu 0.75000 0.98989 0.80822 1.00000
Pu3 Pu 0.75000 0.48989 0.69178 1.00000
Pu4 Pu 0.25000 0.51011 0.30822 1.00000
Pu5 Pu 0.25000 0.19003 0.50600 1.00000
Pu6 Pu 0.75000 0.80997 0.49400 1.00000
Pu7 Pu 0.75000 0.30997 0.00600 1.00000
Pu8 Pu 0.25000 0.69003 0.99400 1.00000
Ni1 Ni 0.25000 0.25729 0.78395 1.00000
Ni2 Ni 0.75000 0.74271 0.21605 1.00000
Ni3 Ni 0.75000 0.24271 0.28395 1.00000
Ni4 Ni 0.25000 0.75729 0.71605 1.00000
Se1 Se 0.25000 0.44865 0.87289 1.00000
Se2 Se 0.75000 0.55135 0.12711 1.00000
Se3 Se 0.75000 0.05135 0.37289 1.00000
Se4 Se 0.25000 0.94865 0.62711 1.00000
Se5 Se 0.25000 0.27857 0.18663 1.00000
Se6 Se 0.75000 0.72143 0.81337 1.00000
Se7 Se 0.75000 0.22143 0.68663 1.00000
Se8 Se 0.25000 0.77857 0.31337 1.00000
Se9 Se 0.25000 0.11737 0.94119 1.00000
Se10 Se 0.75000 0.88263 0.05881 1.00000
Se11 Se 0.75000 0.38263 0.44119 1.00000
Se12 Se 0.25000 0.61737 0.55881 1.00000
