Ni2S13
Alexandria ALEXAlex-ID: agm010128252 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B13_383_spg1
NiS10 NiS2
2024-12-14 22:19:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010128252).
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 agm010128252
data_agm010128252
_cell_length_a 5.45833
_cell_length_b 7.99715
_cell_length_c 11.42828
_cell_angle_alpha 110.82131
_cell_angle_beta 111.36772
_cell_angle_gamma 72.17620
_cell_volume 425.19818
_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 0.35410 0.95807 0.61044 1.00000
Ni2 Ni 0.65031 0.05636 0.37399 1.00000
S1 S 0.63794 0.03984 0.55889 1.00000
S2 S 0.37179 0.70449 0.45199 1.00000
S3 S 0.37043 0.80201 0.73403 1.00000
S4 S 0.21730 0.23733 0.73231 1.00000
S5 S 0.71970 0.77103 0.26217 1.00000
S6 S 0.55642 0.29256 0.52634 1.00000
S7 S 0.64651 0.18554 0.23580 1.00000
S8 S 0.02981 0.60867 0.37886 1.00000
S9 S 0.10045 0.95114 0.83435 1.00000
S10 S 0.18365 0.20765 0.90419 1.00000
S11 S 0.81589 0.76309 0.09367 1.00000
S12 S 0.90488 0.41689 0.64461 1.00000
S13 S 0.94082 0.00534 0.15837 1.00000
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