Ni6P2Se3
Alexandria ALEXAlex-ID: agm071297010 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_800_spg212
Ni3Se4 Ni2P NiSe2
2024-08-07 06:18:39.772198
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071297010).
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 agm071297010
data_agm071297010
_cell_length_a 9.25794
_cell_length_b 9.25794
_cell_length_c 9.25794
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 793.49265
_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 0.75459 0.93666 0.38818 1.00000
Ni2 Ni 0.74541 0.06334 0.88818 1.00000
Ni3 Ni 0.24541 0.43666 0.11182 1.00000
Ni4 Ni 0.25459 0.56334 0.61182 1.00000
Ni5 Ni 0.38818 0.75459 0.93666 1.00000
Ni6 Ni 0.88818 0.74541 0.06334 1.00000
Ni7 Ni 0.11182 0.24541 0.43666 1.00000
Ni8 Ni 0.61182 0.25459 0.56334 1.00000
Ni9 Ni 0.93666 0.38818 0.75459 1.00000
Ni10 Ni 0.06334 0.88818 0.74541 1.00000
Ni11 Ni 0.43666 0.11182 0.24541 1.00000
Ni12 Ni 0.56334 0.61182 0.25459 1.00000
Ni13 Ni 0.18666 0.50459 0.36182 1.00000
Ni14 Ni 0.31334 0.49541 0.86182 1.00000
Ni15 Ni 0.68666 0.99541 0.63818 1.00000
Ni16 Ni 0.81334 0.00459 0.13818 1.00000
Ni17 Ni 0.00459 0.13818 0.81334 1.00000
Ni18 Ni 0.99541 0.63818 0.68666 1.00000
Ni19 Ni 0.49541 0.86182 0.31334 1.00000
Ni20 Ni 0.50459 0.36182 0.18666 1.00000
Ni21 Ni 0.63818 0.68666 0.99541 1.00000
Ni22 Ni 0.13818 0.81334 0.00459 1.00000
Ni23 Ni 0.36182 0.18666 0.50459 1.00000
Ni24 Ni 0.86182 0.31334 0.49541 1.00000
P1 P 0.95418 0.95418 0.95418 1.00000
P2 P 0.54582 0.04582 0.45418 1.00000
P3 P 0.04582 0.45418 0.54582 1.00000
P4 P 0.45418 0.54582 0.04582 1.00000
P5 P 0.20418 0.70418 0.79582 1.00000
P6 P 0.29582 0.29582 0.29582 1.00000
P7 P 0.70418 0.79582 0.20418 1.00000
P8 P 0.79582 0.20418 0.70418 1.00000
Se1 Se 0.62500 0.17146 0.07854 1.00000
Se2 Se 0.87500 0.82854 0.57854 1.00000
Se3 Se 0.37500 0.67146 0.42146 1.00000
Se4 Se 0.12500 0.32854 0.92146 1.00000
Se5 Se 0.07854 0.62500 0.17146 1.00000
Se6 Se 0.57854 0.87500 0.82854 1.00000
Se7 Se 0.42146 0.37500 0.67146 1.00000
Se8 Se 0.92146 0.12500 0.32854 1.00000
Se9 Se 0.17146 0.07854 0.62500 1.00000
Se10 Se 0.82854 0.57854 0.87500 1.00000
Se11 Se 0.67146 0.42146 0.37500 1.00000
Se12 Se 0.32854 0.92146 0.12500 1.00000
