MnPO4F
Alexandria ALEXAlex-ID: agm005243906 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_994_spg2
MnPO4 Mn(OF)2 MnF3 Mn2P4O13
2023-05-06 21:48:49.402642
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243906).
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 agm005243906
data_agm005243906
_cell_length_a 5.55498
_cell_length_b 4.74629
_cell_length_c 8.47520
_cell_angle_alpha 107.37621
_cell_angle_beta 98.40427
_cell_angle_gamma 115.64019
_cell_volume 182.14247
_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 0.00000 0.00000 0.00000 1.00000
Mn2 Mn 0.50000 0.50000 0.50000 1.00000
P1 P 0.20607 0.45694 0.80843 1.00000
P2 P 0.79393 0.54306 0.19157 1.00000
O1 O 0.01212 0.89866 0.20772 1.00000
O2 O 0.51463 0.51511 0.91525 1.00000
O3 O 0.74911 0.52458 0.36016 1.00000
O4 O 0.81823 0.25237 0.07432 1.00000
O5 O 0.48537 0.48489 0.08475 1.00000
O6 O 0.25089 0.47542 0.63984 1.00000
O7 O 0.18177 0.74763 0.92568 1.00000
O8 O 0.98788 0.10134 0.79228 1.00000
F1 F 0.32764 0.64778 0.37313 1.00000
F2 F 0.67236 0.35222 0.62687 1.00000
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