Na2PaFeO6
Alexandria ALEXAlex-ID: agm004940971 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_468_spg2
NaPaO3 NaFeO2 NaO4 NaPa3O8
2022-07-30 18:49:18.794953
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004940971).
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 agm004940971
data_agm004940971
_cell_length_a 5.64222
_cell_length_b 5.64089
_cell_length_c 5.67505
_cell_angle_alpha 60.23166
_cell_angle_beta 60.22501
_cell_angle_gamma 60.00753
_cell_volume 128.16427
_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
Na1 Na 0.56521 0.56618 0.30250 1.00000
Na2 Na 0.06625 0.06527 0.80315 1.00000
Pa1 Pa 0.81621 0.81621 0.55138 1.00000
Fe1 Fe 0.31621 0.31621 0.05138 1.00000
O1 O 0.55202 0.14691 0.29154 1.00000
O2 O 0.14637 0.01009 0.28952 1.00000
O3 O 0.00894 0.55408 0.28948 1.00000
O4 O 0.48609 0.62238 0.81274 1.00000
O5 O 0.62354 0.07873 0.81278 1.00000
O6 O 0.08077 0.48554 0.81074 1.00000
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