K2NpInS5
Alexandria ALEXAlex-ID: agm005159770 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_210_spg36
NpS3 K2NpS3 KInS2
2023-01-19 13:53:46.690664
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159770).
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 agm005159770
data_agm005159770
_cell_length_a 4.05897
_cell_length_b 9.36769
_cell_length_c 14.11419
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.51218
_cell_volume 523.91994
_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
K1 K 0.87087 0.74173 0.81607 1.00000
K2 K 0.09946 0.19891 0.67132 1.00000
K3 K 0.12913 0.25827 0.31607 1.00000
K4 K 0.90054 0.80109 0.17132 1.00000
Np1 Np 0.78509 0.57019 0.52745 1.00000
Np2 Np 0.21491 0.42981 0.02745 1.00000
In1 In 0.56174 0.12348 0.93049 1.00000
In2 In 0.43826 0.87652 0.43049 1.00000
S1 S 0.34708 0.69415 0.00458 1.00000
S2 S 0.70220 0.40441 0.90176 1.00000
S3 S 0.50011 0.00023 0.78471 1.00000
S4 S 0.28281 0.56563 0.64580 1.00000
S5 S 0.93544 0.87088 0.54180 1.00000
S6 S 0.65292 0.30585 0.50458 1.00000
S7 S 0.29780 0.59559 0.40176 1.00000
S8 S 0.49989 0.99977 0.28471 1.00000
S9 S 0.71719 0.43437 0.14580 1.00000
S10 S 0.06456 0.12912 0.04180 1.00000
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