MnPHO5
Alexandria ALEXAlex-ID: agm005264794 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_309_spg2
MnPH2O5 MnPO4 MnP2HO7 MnO8
2023-05-07 06:03:42.329222
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264794).
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 agm005264794
data_agm005264794
_cell_length_a 6.22753
_cell_length_b 5.83935
_cell_length_c 5.95169
_cell_angle_alpha 84.67971
_cell_angle_beta 118.94648
_cell_angle_gamma 83.35816
_cell_volume 185.34872
_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 0.50000 0.50000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
P1 P 0.90687 0.40724 0.33258 1.00000
P2 P 0.09313 0.59276 0.66742 1.00000
H1 H 0.46221 0.84086 0.19132 1.00000
H2 H 0.53779 0.15914 0.80868 1.00000
O1 O 0.65538 0.21926 0.76337 1.00000
O2 O 0.66551 0.36815 0.32615 1.00000
O3 O 0.93307 0.79659 0.68483 1.00000
O4 O 0.81303 0.83943 0.13371 1.00000
O5 O 0.84873 0.60172 0.08412 1.00000
O6 O 0.15127 0.39828 0.91588 1.00000
O7 O 0.18697 0.16057 0.86629 1.00000
O8 O 0.06693 0.20341 0.31517 1.00000
O9 O 0.33449 0.63185 0.67385 1.00000
O10 O 0.34462 0.78074 0.23663 1.00000
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