NpMn3O6
Alexandria ALEXAlex-ID: agm003579421 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_416_spg14
NpMn2O5 MnO
2022-03-31 20:06:30.334806
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003579421).
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 agm003579421
data_agm003579421
_cell_length_a 5.46812
_cell_length_b 5.58708
_cell_length_c 8.13049
_cell_angle_alpha 90.00016
_cell_angle_beta 90.22320
_cell_angle_gamma 89.99996
_cell_volume 248.39115
_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 0.50000 0.50000 0.50000 1.00000
Np2 Np 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.49886 0.95958 0.75766 1.00000
Mn2 Mn 0.50000 0.50000 0.00000 1.00000
Mn3 Mn 0.50114 0.04042 0.24234 1.00000
Mn4 Mn 0.99886 0.54042 0.25769 1.00000
Mn5 Mn 0.00000 0.00000 0.50000 1.00000
Mn6 Mn 0.00114 0.45958 0.74231 1.00000
O1 O 0.67806 0.17432 0.94020 1.00000
O2 O 0.66563 0.18798 0.58025 1.00000
O3 O 0.62878 0.41272 0.25758 1.00000
O4 O 0.37122 0.58728 0.74242 1.00000
O5 O 0.33437 0.81202 0.41975 1.00000
O6 O 0.32194 0.82568 0.05980 1.00000
O7 O 0.17807 0.32568 0.44021 1.00000
O8 O 0.16563 0.31202 0.08025 1.00000
O9 O 0.12879 0.08728 0.75757 1.00000
O10 O 0.87121 0.91272 0.24243 1.00000
O11 O 0.83437 0.68798 0.91975 1.00000
O12 O 0.82193 0.67432 0.55979 1.00000
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