KNpTeO5
Alexandria ALEXAlex-ID: agm078075646 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_50_spg1
K2Np2O7 Te TeO2
2025-01-09 23:05:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078075646).
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 agm078075646
data_agm078075646
_cell_length_a 6.08137
_cell_length_b 7.12765
_cell_length_c 8.59151
_cell_angle_alpha 101.51354
_cell_angle_beta 111.24605
_cell_angle_gamma 110.23582
_cell_volume 302.35518
_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 0.63365 0.49187 0.30153 1.00000
K2 K 0.36635 0.50813 0.69847 1.00000
Np1 Np 0.00000 0.50000 0.00000 1.00000
Np2 Np 0.50000 0.00000 0.50000 1.00000
Te1 Te 0.88122 0.06702 0.24072 1.00000
Te2 Te 0.11878 0.93298 0.75928 1.00000
O1 O 0.79337 0.63016 0.02921 1.00000
O2 O 0.20663 0.36984 0.97079 1.00000
O3 O 0.25472 0.16891 0.36135 1.00000
O4 O 0.74528 0.83109 0.63865 1.00000
O5 O 0.84463 0.18178 0.44666 1.00000
O6 O 0.15537 0.81822 0.55334 1.00000
O7 O 0.86472 0.28614 0.15172 1.00000
O8 O 0.13528 0.71386 0.84828 1.00000
O9 O 0.64081 0.23862 0.72490 1.00000
O10 O 0.35919 0.76138 0.27510 1.00000
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