MnOF2
Alexandria ALEXAlex-ID: agm005228223 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8754_spg14
Mn(OF)2 MnF2
2023-05-07 11:15:34.976370
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228223).
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 agm005228223
data_agm005228223
_cell_length_a 4.96301
_cell_length_b 5.91311
_cell_length_c 7.93640
_cell_angle_alpha 77.53561
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 227.41877
_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 0.98286 0.61495 0.67190 1.00000
Mn2 Mn 0.51714 0.11495 0.67190 1.00000
Mn3 Mn 0.48286 0.88505 0.32810 1.00000
Mn4 Mn 0.01714 0.38505 0.32810 1.00000
O1 O 0.40351 0.00431 0.94701 1.00000
O2 O 0.09649 0.50431 0.94701 1.00000
O3 O 0.90351 0.49569 0.05299 1.00000
O4 O 0.59649 0.99569 0.05299 1.00000
F1 F 0.83160 0.89584 0.74250 1.00000
F2 F 0.66840 0.39584 0.74250 1.00000
F3 F 0.32984 0.82680 0.58612 1.00000
F4 F 0.17016 0.32680 0.58612 1.00000
F5 F 0.82984 0.67320 0.41388 1.00000
F6 F 0.67016 0.17320 0.41388 1.00000
F7 F 0.33160 0.60416 0.25750 1.00000
F8 F 0.16840 0.10416 0.25750 1.00000
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