NpScMn2O6
Alexandria ALEXAlex-ID: agm004951982 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
NpMn2O5 NpO2 Sc2MnO4 MnO
2022-07-31 05:08:02.819708
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004951982).
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 agm004951982
data_agm004951982
_cell_length_a 5.41204
_cell_length_b 5.41199
_cell_length_c 5.83272
_cell_angle_alpha 62.35627
_cell_angle_beta 62.35898
_cell_angle_gamma 59.99961
_cell_volume 124.92882
_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 0.31976 0.31977 0.04073 1.00000
Sc1 Sc 0.81176 0.81176 0.56473 1.00000
Mn1 Mn 0.52892 0.52893 0.41324 1.00000
Mn2 Mn 0.01385 0.01380 0.95845 1.00000
O1 O 0.61650 0.20771 0.25361 1.00000
O2 O 0.20767 0.92218 0.25364 1.00000
O3 O 0.92220 0.61651 0.25363 1.00000
O4 O 0.41907 0.72069 0.75900 1.00000
O5 O 0.72067 0.10121 0.75906 1.00000
O6 O 0.10121 0.41905 0.75910 1.00000
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