Na2AsSeO4F3
Alexandria ALEXAlex-ID: agm011189490 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E4_3_spg64
SeO2 Na7As11O31 NaAsF6 NaF
2025-03-06 09:14:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011189490).
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 agm011189490
data_agm011189490
_cell_length_a 7.41759
_cell_length_b 11.77108
_cell_length_c 8.49940
_cell_angle_alpha 90.00000
_cell_angle_beta 115.72010
_cell_angle_gamma 90.00000
_cell_volume 668.58365
_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 0.48000 0.25012 0.00077 1.00000
Na2 Na 0.12089 0.00054 0.74066 1.00000
Na3 Na 0.52000 0.74988 0.99923 1.00000
Na4 Na 0.87911 0.99946 0.25934 1.00000
Na5 Na 0.62089 0.49946 0.74066 1.00000
Na6 Na 0.02000 0.75012 0.99923 1.00000
Na7 Na 0.98000 0.24988 0.00077 1.00000
Na8 Na 0.37911 0.50054 0.25934 1.00000
As1 As 0.66421 0.15859 0.50023 1.00000
As2 As 0.83579 0.65859 0.49977 1.00000
As3 As 0.33579 0.84141 0.49977 1.00000
As4 As 0.16421 0.34141 0.50023 1.00000
Se1 Se 0.82160 0.50008 0.14342 1.00000
Se2 Se 0.32160 0.99992 0.14342 1.00000
Se3 Se 0.17840 0.49992 0.85658 1.00000
Se4 Se 0.67840 0.00008 0.85658 1.00000
O1 O 0.28026 0.88608 0.01408 1.00000
O2 O 0.76562 0.88600 0.98536 1.00000
O3 O 0.20445 0.98346 0.27234 1.00000
O4 O 0.29555 0.48346 0.72766 1.00000
O5 O 0.73438 0.38600 0.01464 1.00000
O6 O 0.23438 0.11400 0.01464 1.00000
O7 O 0.21974 0.38608 0.98592 1.00000
O8 O 0.78026 0.61392 0.01408 1.00000
O9 O 0.06694 0.48391 0.27248 1.00000
O10 O 0.79555 0.01654 0.72766 1.00000
O11 O 0.43306 0.98391 0.72752 1.00000
O12 O 0.26562 0.61400 0.98536 1.00000
O13 O 0.70445 0.51654 0.27234 1.00000
O14 O 0.93306 0.51609 0.72752 1.00000
O15 O 0.71974 0.11392 0.98592 1.00000
O16 O 0.56694 0.01609 0.27248 1.00000
F1 F 0.36673 0.73898 0.67243 1.00000
F2 F 0.89927 0.11298 0.49940 1.00000
F3 F 0.80578 0.26104 0.67251 1.00000
F4 F 0.39927 0.38702 0.49940 1.00000
F5 F 0.69422 0.76104 0.32749 1.00000
F6 F 0.10073 0.88702 0.50060 1.00000
F7 F 0.19422 0.73896 0.32749 1.00000
F8 F 0.30578 0.23896 0.67251 1.00000
F9 F 0.86673 0.76102 0.67243 1.00000
F10 F 0.60073 0.61298 0.50060 1.00000
F11 F 0.63327 0.26102 0.32757 1.00000
F12 F 0.13327 0.23898 0.32757 1.00000
