NaPH4SeO8
Alexandria ALEXAlex-ID: agm006333603 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4E8_2_spg4
NaHSeO4 PH3O4
2024-11-07 16:22:48.336124
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006333603).
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 agm006333603
data_agm006333603
_cell_length_a 6.89641
_cell_length_b 5.68560
_cell_length_c 9.36725
_cell_angle_alpha 85.47863
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 366.14949
_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 0.83661 0.00772 0.07431 1.00000
Na2 Na 0.33661 0.99228 0.92569 1.00000
P1 P 0.12076 0.10918 0.61982 1.00000
P2 P 0.62076 0.89082 0.38018 1.00000
H1 H 0.49876 0.08482 0.56207 1.00000
H2 H 0.44610 0.16879 0.24937 1.00000
H3 H 0.92185 0.41313 0.65352 1.00000
H4 H 0.38795 0.42941 0.70743 1.00000
H5 H 0.88795 0.57059 0.29257 1.00000
H6 H 0.42185 0.58687 0.34648 1.00000
H7 H 0.94610 0.83121 0.75063 1.00000
H8 H 0.99876 0.91518 0.43793 1.00000
Se1 Se 0.13320 0.46650 0.14285 1.00000
Se2 Se 0.63320 0.53350 0.85715 1.00000
O1 O 0.62347 0.04624 0.50937 1.00000
O2 O 0.53690 0.02985 0.24066 1.00000
O3 O 0.32869 0.17388 0.65605 1.00000
O4 O 0.62647 0.25667 0.92399 1.00000
O5 O 0.99253 0.32854 0.57715 1.00000
O6 O 0.11437 0.26405 0.02721 1.00000
O7 O 0.92324 0.41831 0.24655 1.00000
O8 O 0.32597 0.40997 0.24908 1.00000
O9 O 0.82597 0.59003 0.75092 1.00000
O10 O 0.42324 0.58169 0.75345 1.00000
O11 O 0.61437 0.73595 0.97279 1.00000
O12 O 0.49253 0.67146 0.42285 1.00000
O13 O 0.12647 0.74333 0.07601 1.00000
O14 O 0.82869 0.82612 0.34395 1.00000
O15 O 0.03690 0.97015 0.75934 1.00000
O16 O 0.12347 0.95376 0.49063 1.00000
