K2NpTiS5
Alexandria ALEXAlex-ID: agm005149919 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_217_spg36
NpS3 K(TiS2)4 K2NpS3
2023-01-19 13:53:25.647002
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149919).
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 agm005149919
data_agm005149919
_cell_length_a 4.08222
_cell_length_b 9.21598
_cell_length_c 13.83228
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.79568
_cell_volume 507.46957
_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 0.86617 0.73233 0.82923 1.00000
K2 K 0.11268 0.22537 0.67344 1.00000
K3 K 0.13383 0.26767 0.32923 1.00000
K4 K 0.88732 0.77463 0.17344 1.00000
Np1 Np 0.79542 0.59083 0.53176 1.00000
Np2 Np 0.20458 0.40917 0.03176 1.00000
Ti1 Ti 0.55876 0.11753 0.92853 1.00000
Ti2 Ti 0.44124 0.88247 0.42853 1.00000
S1 S 0.34108 0.68215 0.00594 1.00000
S2 S 0.68450 0.36899 0.89702 1.00000
S3 S 0.50382 0.00764 0.78922 1.00000
S4 S 0.29802 0.59605 0.65380 1.00000
S5 S 0.95401 0.90802 0.51501 1.00000
S6 S 0.65892 0.31785 0.50594 1.00000
S7 S 0.31550 0.63101 0.39702 1.00000
S8 S 0.49618 0.99236 0.28922 1.00000
S9 S 0.70198 0.40395 0.15380 1.00000
S10 S 0.04599 0.09198 0.01501 1.00000
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