NpTl2PdO6
Alexandria ALEXAlex-ID: agm004923596 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_379_spg139
NpTlO4 Tl2O3 NpTl2O4 TlPd3O4
2022-07-31 01:47:30.709665
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004923596).
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 agm004923596
data_agm004923596
_cell_length_a 5.73588
_cell_length_b 5.73589
_cell_length_c 6.61795
_cell_angle_alpha 115.68495
_cell_angle_beta 115.68547
_cell_angle_gamma 90.00339
_cell_volume 172.03112
_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
Np1 Np 0.49990 0.50040 0.99980 1.00000
Tl1 Tl 0.74979 0.25055 0.49985 1.00000
Tl2 Tl 0.25005 0.75030 0.49985 1.00000
Pd1 Pd 0.99988 0.00038 0.99977 1.00000
O1 O 0.75666 0.75741 0.99915 1.00000
O2 O 0.68256 0.68303 0.36437 1.00000
O3 O 0.24312 0.24335 0.00039 1.00000
O4 O 0.75731 0.24320 0.99975 1.00000
O5 O 0.31725 0.31778 0.63523 1.00000
O6 O 0.24246 0.75756 0.99979 1.00000
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