LiEr2NpS6
Alexandria ALEXAlex-ID: agm004959611 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
NpS2 NpS3 Er2S3 LiErS2
2022-07-26 21:40:33.976270
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004959611).
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 agm004959611
data_agm004959611
_cell_length_a 6.75119
_cell_length_b 6.75094
_cell_length_c 7.21564
_cell_angle_alpha 62.11130
_cell_angle_beta 62.11027
_cell_angle_gamma 60.00114
_cell_volume 239.69059
_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 0.31192 0.31196 0.06431 1.00000
Er1 Er 0.51218 0.51218 0.46342 1.00000
Er2 Er 0.02078 0.02077 0.93766 1.00000
Np1 Np 0.82397 0.82395 0.52811 1.00000
S1 S 0.61710 0.21388 0.25328 1.00000
S2 S 0.21388 0.91573 0.25328 1.00000
S3 S 0.91572 0.61710 0.25327 1.00000
S4 S 0.43810 0.71311 0.75396 1.00000
S5 S 0.71313 0.09482 0.75394 1.00000
S6 S 0.09482 0.43810 0.75396 1.00000
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