Sm2NpFeO8
Alexandria ALEXAlex-ID: agm004906910 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_453_spg2
SmFeO3 SmNpO5
2023-01-03 00:35:26.848888
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004906910).
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 agm004906910
data_agm004906910
_cell_length_a 4.55430
_cell_length_b 5.21096
_cell_length_c 7.28997
_cell_angle_alpha 82.92355
_cell_angle_beta 92.52323
_cell_angle_gamma 96.07919
_cell_volume 170.63990
_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
Sm1 Sm 0.41013 0.51701 0.73545 1.00000
Sm2 Sm 0.58987 0.48299 0.26455 1.00000
Np1 Np 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
O1 O 0.12005 0.71054 0.17160 1.00000
O2 O 0.63337 0.76674 0.97658 1.00000
O3 O 0.86073 0.12955 0.25833 1.00000
O4 O 0.87995 0.28946 0.82840 1.00000
O5 O 0.36663 0.23326 0.02342 1.00000
O6 O 0.13927 0.87045 0.74167 1.00000
O7 O 0.71358 0.71523 0.50776 1.00000
O8 O 0.28642 0.28477 0.49224 1.00000
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