Cu3Ni8PtS16
Alexandria ALEXAlex-ID: agm020985394 · Space group: P-4m2 (#115)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8D16_3_spg115
Cu(NiS2)2 PtS2 CuS Ni3S4
2025-03-07 19:37:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020985394).
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 agm020985394
data_agm020985394
_cell_length_a 6.79182
_cell_length_b 6.79182
_cell_length_c 9.62560
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 444.01789
_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
Cu1 Cu 0.50000 0.50000 0.50000 1.00000
Cu2 Cu 0.50000 0.00000 0.24864 1.00000
Cu3 Cu 0.00000 0.50000 0.75136 1.00000
Ni1 Ni 0.50000 0.25057 0.87486 1.00000
Ni2 Ni 0.00000 0.75002 0.37576 1.00000
Ni3 Ni 0.50000 0.74943 0.87486 1.00000
Ni4 Ni 0.00000 0.24998 0.37576 1.00000
Ni5 Ni 0.74943 0.50000 0.12514 1.00000
Ni6 Ni 0.24998 0.00000 0.62424 1.00000
Ni7 Ni 0.75002 0.00000 0.62424 1.00000
Ni8 Ni 0.25057 0.50000 0.12514 1.00000
Pt1 Pt 0.00000 0.00000 0.00000 1.00000
S1 S 0.00000 0.27741 0.13908 1.00000
S2 S 0.50000 0.77375 0.63730 1.00000
S3 S 0.00000 0.72259 0.13908 1.00000
S4 S 0.50000 0.22625 0.63730 1.00000
S5 S 0.72259 0.00000 0.86092 1.00000
S6 S 0.22625 0.50000 0.36270 1.00000
S7 S 0.27741 0.00000 0.86092 1.00000
S8 S 0.77375 0.50000 0.36270 1.00000
S9 S 0.50000 0.72772 0.11198 1.00000
S10 S 0.00000 0.22588 0.61427 1.00000
S11 S 0.50000 0.27228 0.11198 1.00000
S12 S 0.00000 0.77412 0.61427 1.00000
S13 S 0.77412 0.00000 0.38573 1.00000
S14 S 0.27228 0.50000 0.88802 1.00000
S15 S 0.22588 0.00000 0.38573 1.00000
S16 S 0.72772 0.50000 0.88802 1.00000
