Nb2CuS4
Alexandria ALEXAlex-ID: agm005265628 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_516_spg62
NbCu3S4 Nb3S5 Cu
2023-05-12 09:09:41.819549
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005265628).
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 agm005265628
data_agm005265628
_cell_length_a 3.36073
_cell_length_b 11.60063
_cell_length_c 13.28325
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 517.86899
_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 0.25000 0.56706 0.07786 1.00000
Nb2 Nb 0.25000 0.06706 0.42214 1.00000
Nb3 Nb 0.75000 0.43294 0.92214 1.00000
Nb4 Nb 0.75000 0.93294 0.57786 1.00000
Nb5 Nb 0.25000 0.53854 0.59060 1.00000
Nb6 Nb 0.25000 0.03854 0.90940 1.00000
Nb7 Nb 0.75000 0.46146 0.40940 1.00000
Nb8 Nb 0.75000 0.96146 0.09060 1.00000
Cu1 Cu 0.25000 0.65972 0.76614 1.00000
Cu2 Cu 0.25000 0.15972 0.73386 1.00000
Cu3 Cu 0.75000 0.34028 0.23386 1.00000
Cu4 Cu 0.75000 0.84028 0.26614 1.00000
S1 S 0.25000 0.86063 0.45710 1.00000
S2 S 0.25000 0.36063 0.04290 1.00000
S3 S 0.75000 0.13937 0.54290 1.00000
S4 S 0.75000 0.63937 0.95710 1.00000
S5 S 0.25000 0.79894 0.14831 1.00000
S6 S 0.25000 0.29894 0.35169 1.00000
S7 S 0.75000 0.20106 0.85169 1.00000
S8 S 0.75000 0.70106 0.64831 1.00000
S9 S 0.25000 0.61312 0.42137 1.00000
S10 S 0.25000 0.11312 0.07863 1.00000
S11 S 0.75000 0.38688 0.57863 1.00000
S12 S 0.75000 0.88688 0.92137 1.00000
S13 S 0.25000 0.46371 0.78507 1.00000
S14 S 0.25000 0.96371 0.71493 1.00000
S15 S 0.75000 0.53629 0.21493 1.00000
S16 S 0.75000 0.03629 0.28507 1.00000
