TlNiS
Alexandria ALEXAlex-ID: agm005656331 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_43_spg14
Ni3S2 Tl2S Ni
2023-06-18 13:45:31.279402
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656331).
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 agm005656331
data_agm005656331
_cell_length_a 6.26536
_cell_length_b 7.55793
_cell_length_c 6.44687
_cell_angle_alpha 119.13932
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99999
_cell_volume 266.64319
_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
Tl1 Tl 0.41434 0.13648 0.34282 1.00000
Tl2 Tl 0.08566 0.63648 0.34282 1.00000
Tl3 Tl 0.58566 0.86352 0.65718 1.00000
Tl4 Tl 0.91434 0.36352 0.65718 1.00000
Ni1 Ni 0.64820 0.61419 0.03710 1.00000
Ni2 Ni 0.85180 0.11419 0.03710 1.00000
Ni3 Ni 0.35180 0.38581 0.96290 1.00000
Ni4 Ni 0.14820 0.88581 0.96290 1.00000
S1 S 0.34935 0.62767 0.87057 1.00000
S2 S 0.84935 0.87233 0.12943 1.00000
S3 S 0.65065 0.37233 0.12943 1.00000
S4 S 0.15065 0.12767 0.87057 1.00000
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