InNiS
Alexandria ALEXAlex-ID: agm005653882 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_6220_spg6
In2Ni3S2 InS
2023-06-18 13:07:19.296012
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653882).
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 agm005653882
data_agm005653882
_cell_length_a 3.62604
_cell_length_b 7.40232
_cell_length_c 5.59991
_cell_angle_alpha 111.75962
_cell_angle_beta 89.95082
_cell_angle_gamma 60.70827
_cell_volume 118.62760
_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
In1 In 0.89524 0.67216 0.67573 1.00000
In2 In 0.77644 0.29101 0.27461 1.00000
Ni1 Ni 0.74886 0.31751 0.82100 1.00000
Ni2 Ni 0.11045 0.95612 0.43260 1.00000
S1 S 0.37146 0.69546 0.03017 1.00000
S2 S 0.47236 0.09399 0.69010 1.00000
