MnOF
Alexandria ALEXAlex-ID: agm005270219 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_194_spg7
MnO2 MnF2
2023-05-10 04:18:45.542130
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005270219).
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 agm005270219
data_agm005270219
_cell_length_a 4.59105
_cell_length_b 5.70977
_cell_length_c 10.34171
_cell_angle_alpha 89.28137
_cell_angle_beta 89.01680
_cell_angle_gamma 88.36400
_cell_volume 270.92573
_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
Mn1 Mn 0.99601 0.84420 0.38709 1.00000
Mn2 Mn 0.00050 0.14100 0.63021 1.00000
Mn3 Mn 0.03399 0.82583 0.89052 1.00000
Mn4 Mn 0.01202 0.15809 0.13502 1.00000
Mn5 Mn 0.51122 0.65827 0.11776 1.00000
Mn6 Mn 0.50458 0.64452 0.61663 1.00000
Mn7 Mn 0.53573 0.37840 0.86244 1.00000
Mn8 Mn 0.49920 0.34477 0.36232 1.00000
O1 O 0.20863 0.87858 0.54730 1.00000
O2 O 0.23162 0.89444 0.04807 1.00000
O3 O 0.20991 0.11501 0.29923 1.00000
O4 O 0.29703 0.60639 0.78107 1.00000
O5 O 0.74149 0.63082 0.96303 1.00000
O6 O 0.74816 0.38545 0.70097 1.00000
O7 O 0.70836 0.61106 0.45043 1.00000
O8 O 0.71431 0.38255 0.20136 1.00000
F1 F 0.24569 0.10387 0.79439 1.00000
F2 F 0.24940 0.37319 0.52455 1.00000
F3 F 0.24280 0.61509 0.26885 1.00000
F4 F 0.26813 0.38809 0.01887 1.00000
F5 F 0.77947 0.88279 0.73024 1.00000
F6 F 0.77636 0.14101 0.96212 1.00000
F7 F 0.75386 0.88866 0.22830 1.00000
F8 F 0.73152 0.10791 0.47923 1.00000
