Np(TcO4)2
Alexandria ALEXAlex-ID: agm005994988 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_3_spg164
Tc2O7 NpO3 TcO2
2023-10-20 08:35:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994988).
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 agm005994988
data_agm005994988
_cell_length_a 6.69669
_cell_length_b 6.04554
_cell_length_c 6.04551
_cell_angle_alpha 120.00168
_cell_angle_beta 90.00185
_cell_angle_gamma 89.99905
_cell_volume 211.95896
_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 0.00000 0.00000 0.99999 1.00000
Tc1 Tc 0.28472 0.33334 0.66669 1.00000
Tc2 Tc 0.71528 0.66666 0.33330 1.00000
O1 O 0.45865 0.66667 0.33329 1.00000
O2 O 0.54135 0.33333 0.66669 1.00000
O3 O 0.81484 0.82760 0.17232 1.00000
O4 O 0.18517 0.17236 0.34475 1.00000
O5 O 0.18518 0.65528 0.82762 1.00000
O6 O 0.18516 0.17240 0.82766 1.00000
O7 O 0.81483 0.82764 0.65523 1.00000
O8 O 0.81482 0.34472 0.17236 1.00000
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