Na2FeH4(SeO4)2
Alexandria ALEXAlex-ID: agm006293258 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E8_21_spg2
NaFe(SeO3)2 Na2SeO3 H2O FeHO2 Se
2024-02-23 02:11:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006293258).
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 agm006293258
data_agm006293258
_cell_length_a 5.52080
_cell_length_b 6.29481
_cell_length_c 6.59063
_cell_angle_alpha 91.54778
_cell_angle_beta 82.81655
_cell_angle_gamma 115.83046
_cell_volume 204.44085
_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 0.82184 0.02659 0.74438 1.00000
Na2 Na 0.17816 0.97341 0.25562 1.00000
Fe1 Fe 0.50000 0.50000 0.50000 1.00000
H1 H 0.70784 0.74256 0.11479 1.00000
H2 H 0.29216 0.25744 0.88521 1.00000
H3 H 0.61620 0.90322 0.26926 1.00000
H4 H 0.38380 0.09678 0.73074 1.00000
Se1 Se 0.97438 0.38365 0.24888 1.00000
Se2 Se 0.02562 0.61635 0.75112 1.00000
O1 O 0.62944 0.23376 0.32570 1.00000
O2 O 0.37056 0.76624 0.67430 1.00000
O3 O 0.02177 0.21836 0.05052 1.00000
O4 O 0.97823 0.78164 0.94948 1.00000
O5 O 0.10376 0.28712 0.44111 1.00000
O6 O 0.89624 0.71288 0.55889 1.00000
O7 O 0.57430 0.73800 0.23600 1.00000
O8 O 0.42570 0.26200 0.76400 1.00000
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