NiS2
Alexandria ALEXAlex-ID: agm003295877 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_2721_spg12
NiS2
2022-01-17 08:43:29.243179
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003295877).
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 agm003295877
data_agm003295877
_cell_length_a 3.34807
_cell_length_b 4.80266
_cell_length_c 6.37819
_cell_angle_alpha 98.96510
_cell_angle_beta 105.21622
_cell_angle_gamma 90.00000
_cell_volume 97.66454
_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 0.82948 0.78691 0.65896 1.00000
Ni2 Ni 0.17052 0.21309 0.34104 1.00000
S1 S 0.45312 0.80116 0.90624 1.00000
S2 S 0.20403 0.73254 0.40807 1.00000
S3 S 0.54688 0.19884 0.09376 1.00000
S4 S 0.79597 0.26746 0.59193 1.00000
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