LiTb2NpS6
Alexandria ALEXAlex-ID: agm004959617 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
NpS2 Tb2S3 LiTbS2 NpS3
2022-07-26 21:47:06.175375
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004959617).
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
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# CIF generated by HEAS from Alexandria entry agm004959617
data_agm004959617
_cell_length_a 6.81188
_cell_length_b 6.81196
_cell_length_c 7.23871
_cell_angle_alpha 61.93329
_cell_angle_beta 61.93415
_cell_angle_gamma 59.99880
_cell_volume 244.21626
_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
Li1 Li 0.31211 0.31214 0.06355 1.00000
Tb1 Tb 0.51438 0.51436 0.45690 1.00000
Tb2 Tb 0.02311 0.02312 0.93067 1.00000
Np1 Np 0.82378 0.82377 0.52868 1.00000
S1 S 0.61455 0.20720 0.25542 1.00000
S2 S 0.20718 0.92283 0.25544 1.00000
S3 S 0.92283 0.61457 0.25543 1.00000
S4 S 0.44493 0.70659 0.75636 1.00000
S5 S 0.70661 0.09209 0.75637 1.00000
S6 S 0.09212 0.44493 0.75638 1.00000
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