NpTlCuS3
Alexandria ALEXAlex-ID: agm024508808 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_0_spg63
NpTlCuS3
2024-10-26 05:18:37.693615
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024508808).
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 agm024508808
data_agm024508808
_cell_length_a 7.38282
_cell_length_b 7.38282
_cell_length_c 10.24765
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 148.86578
_cell_volume 288.79959
_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
Np1 Np 0.50000 0.50000 0.00000 1.00000
Np2 Np 0.50000 0.50000 0.50000 1.00000
Tl1 Tl 0.75281 0.24719 0.25000 1.00000
Tl2 Tl 0.24719 0.75281 0.75000 1.00000
Cu1 Cu 0.03433 0.96567 0.25000 1.00000
Cu2 Cu 0.96567 0.03433 0.75000 1.00000
S1 S 0.87935 0.12065 0.93985 1.00000
S2 S 0.12065 0.87935 0.06015 1.00000
S3 S 0.12065 0.87935 0.43985 1.00000
S4 S 0.87935 0.12065 0.56015 1.00000
S5 S 0.44113 0.55887 0.25000 1.00000
S6 S 0.55887 0.44113 0.75000 1.00000
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