MnPNO5
Alexandria ALEXAlex-ID: agm005273630 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_321_spg31
N2O Mn2P2O7 NO2
2023-05-07 09:56:06.177127
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273630).
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 agm005273630
data_agm005273630
_cell_length_a 5.35059
_cell_length_b 5.67666
_cell_length_c 8.73701
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 265.37313
_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 0.44102 0.00000 0.49379 1.00000
Mn2 Mn 0.94102 0.50000 0.50621 1.00000
P1 P 0.98658 0.00000 0.31310 1.00000
P2 P 0.48658 0.50000 0.68690 1.00000
N1 N 0.32278 0.00000 0.07314 1.00000
N2 N 0.82278 0.50000 0.92686 1.00000
O1 O 0.70469 0.00000 0.32414 1.00000
O2 O 0.20469 0.50000 0.67586 1.00000
O3 O 0.03358 0.00000 0.13006 1.00000
O4 O 0.53358 0.50000 0.86994 1.00000
O5 O 0.32548 0.00000 0.94076 1.00000
O6 O 0.82548 0.50000 0.05924 1.00000
O7 O 0.11793 0.21607 0.38779 1.00000
O8 O 0.61793 0.28393 0.61221 1.00000
O9 O 0.61793 0.71607 0.61221 1.00000
O10 O 0.11793 0.78393 0.38779 1.00000
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