Ni2S5
Alexandria ALEXAlex-ID: agm007765633 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5_577_spg15
NiS10 NiS2
2024-05-06 02:35:34.365537
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007765633).
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 agm007765633
data_agm007765633
_cell_length_a 4.74313
_cell_length_b 6.39801
_cell_length_c 10.86051
_cell_angle_alpha 70.56635
_cell_angle_beta 69.71852
_cell_angle_gamma 87.46014
_cell_volume 290.59238
_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 0.42968 0.40311 0.77017 1.00000
Ni2 Ni 0.06977 0.13813 0.20638 1.00000
Ni3 Ni 0.57032 0.59689 0.22983 1.00000
Ni4 Ni 0.93023 0.86187 0.79362 1.00000
S1 S 0.83869 0.80117 0.28783 1.00000
S2 S 0.72249 0.15448 0.84740 1.00000
S3 S 0.21869 0.69630 0.65030 1.00000
S4 S 0.22915 0.30211 0.32550 1.00000
S5 S 0.78131 0.30370 0.34970 1.00000
S6 S 0.77085 0.69789 0.67450 1.00000
S7 S 0.27751 0.84552 0.15260 1.00000
S8 S 0.16131 0.19883 0.71217 1.00000
S9 S 0.83148 0.60237 0.00379 1.00000
S10 S 0.16852 0.39763 0.99621 1.00000
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