NbS3
Alexandria ALEXAlex-ID: agm005244013 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_1490_spg2
NbS3
2022-12-12 11:26:08.496481
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005244013).
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 agm005244013
data_agm005244013
_cell_length_a 5.03200
_cell_length_b 6.80432
_cell_length_c 10.05280
_cell_angle_alpha 90.13372
_cell_angle_beta 83.41115
_cell_angle_gamma 89.99334
_cell_volume 341.92713
_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
Nb1 Nb 0.71913 0.85132 0.63467 1.00000
Nb2 Nb 0.71716 0.40231 0.64269 1.00000
Nb3 Nb 0.28087 0.14868 0.36533 1.00000
Nb4 Nb 0.28284 0.59769 0.35731 1.00000
S1 S 0.52329 0.36747 0.18720 1.00000
S2 S 0.75906 0.13367 0.46021 1.00000
S3 S 0.76325 0.61452 0.44240 1.00000
S4 S 0.23675 0.38548 0.55760 1.00000
S5 S 0.87800 0.63237 0.81353 1.00000
S6 S 0.24094 0.86633 0.53979 1.00000
S7 S 0.51614 0.87618 0.21188 1.00000
S8 S 0.48386 0.12382 0.78812 1.00000
S9 S 0.47671 0.63253 0.81280 1.00000
S10 S 0.12200 0.36763 0.18647 1.00000
S11 S 0.11516 0.87615 0.21229 1.00000
S12 S 0.88484 0.12385 0.78771 1.00000
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