K4NdTh3Se8
Alexandria ALEXAlex-ID: agm004724345 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_70_spg166
NdTh3Se4 KNdSe2 K2ThSe3
2023-02-04 10:55:38.419522
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004724345).
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 agm004724345
data_agm004724345
_cell_length_a 8.52460
_cell_length_b 9.25109
_cell_length_c 8.52473
_cell_angle_alpha 117.44886
_cell_angle_beta 119.99952
_cell_angle_gamma 90.00000
_cell_volume 492.88707
_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 0.50000 0.00000 0.00000 1.00000
K2 K 0.50000 0.00000 0.50000 1.00000
K3 K 0.00000 0.00000 0.00000 1.00000
K4 K 0.00000 0.00000 0.50000 1.00000
Nd1 Nd 0.00000 0.50000 0.00000 1.00000
Th1 Th 0.50000 0.50000 0.00000 1.00000
Th2 Th 0.50000 0.50000 0.50000 1.00000
Th3 Th 0.00000 0.50000 0.50000 1.00000
Se1 Se 0.24086 0.71635 0.97567 1.00000
Se2 Se 0.24086 0.71635 0.48171 1.00000
Se3 Se 0.26089 0.28285 0.52178 1.00000
Se4 Se 0.73481 0.71635 0.97567 1.00000
Se5 Se 0.26519 0.28365 0.02433 1.00000
Se6 Se 0.73911 0.71715 0.47822 1.00000
Se7 Se 0.75914 0.28365 0.51829 1.00000
Se8 Se 0.75914 0.28365 0.02433 1.00000
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