NaMnH2OF5
Alexandria ALEXAlex-ID: agm006339356 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5_45_spg5
NaMnF4 H3OF HOF
2025-02-07 04:38:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006339356).
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 agm006339356
data_agm006339356
_cell_length_a 5.99826
_cell_length_b 5.99826
_cell_length_c 7.51982
_cell_angle_alpha 81.49277
_cell_angle_beta 98.50723
_cell_angle_gamma 111.50837
_cell_volume 247.65257
_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 0.73317 0.30155 0.75552 1.00000
Na2 Na 0.30155 0.73317 0.24448 1.00000
Mn1 Mn 0.77761 0.77761 0.00000 1.00000
Mn2 Mn 0.21593 0.21593 0.50000 1.00000
H1 H 0.88702 0.81570 0.40405 1.00000
H2 H 0.81570 0.88702 0.59595 1.00000
H3 H 0.18204 0.11302 0.90422 1.00000
H4 H 0.11302 0.18204 0.09578 1.00000
O1 O 0.92810 0.92810 0.50000 1.00000
O2 O 0.06935 0.06935 0.00000 1.00000
F1 F 0.94748 0.62318 0.91530 1.00000
F2 F 0.88551 0.69069 0.23543 1.00000
F3 F 0.36881 0.04600 0.41475 1.00000
F4 F 0.48664 0.48664 0.50000 1.00000
F5 F 0.69069 0.88551 0.76457 1.00000
F6 F 0.31723 0.12575 0.73594 1.00000
F7 F 0.51189 0.51189 0.00000 1.00000
F8 F 0.62318 0.94748 0.08470 1.00000
F9 F 0.12575 0.31723 0.26406 1.00000
F10 F 0.04600 0.36881 0.58525 1.00000
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