MnP2H9C2NO7
Alexandria ALEXAlex-ID: agm005221643 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2E7F9_0_spg9
PH4NO3 PH6NO4 H4C Mn2P2O7 C
2024-10-18 12:19:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221643).
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 agm005221643
data_agm005221643
_cell_length_a 5.62932
_cell_length_b 5.62932
_cell_length_c 13.06334
_cell_angle_alpha 93.29093
_cell_angle_beta 93.29093
_cell_angle_gamma 105.19855
_cell_volume 397.69944
_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 0.73593 0.65631 0.24141 1.00000
Mn2 Mn 0.65631 0.73593 0.74141 1.00000
P1 P 0.33652 0.04523 0.28033 1.00000
P2 P 0.04523 0.33652 0.78033 1.00000
P3 P 0.83917 0.55591 0.50525 1.00000
P4 P 0.55591 0.83917 0.00525 1.00000
H1 H 0.53156 0.88457 0.46236 1.00000
H2 H 0.88457 0.53156 0.96236 1.00000
H3 H 0.48500 0.05968 0.56228 1.00000
H4 H 0.05968 0.48500 0.06228 1.00000
H5 H 0.19028 0.57752 0.22618 1.00000
H6 H 0.57752 0.19028 0.72618 1.00000
H7 H 0.02710 0.29314 0.20888 1.00000
H8 H 0.29314 0.02710 0.70888 1.00000
H9 H 0.16760 0.58669 0.61613 1.00000
H10 H 0.58669 0.16760 0.11613 1.00000
H11 H 0.16022 0.01637 0.44072 1.00000
H12 H 0.01637 0.16022 0.94072 1.00000
H13 H 0.34637 0.32599 0.43546 1.00000
H14 H 0.32599 0.34637 0.93546 1.00000
H15 H 0.89908 0.15725 0.54047 1.00000
H16 H 0.15725 0.89908 0.04047 1.00000
H17 H 0.85181 0.18431 0.40580 1.00000
H18 H 0.18431 0.85181 0.90580 1.00000
C1 C 0.33624 0.13032 0.41853 1.00000
C2 C 0.13032 0.33624 0.91853 1.00000
C3 C 0.78764 0.22016 0.48142 1.00000
C4 C 0.22016 0.78764 0.98142 1.00000
N1 N 0.53062 0.06410 0.48448 1.00000
N2 N 0.06410 0.53062 0.98448 1.00000
O1 O 0.03143 0.46584 0.19232 1.00000
O2 O 0.46584 0.03143 0.69232 1.00000
O3 O 0.06509 0.00357 0.23876 1.00000
O4 O 0.00357 0.06509 0.73876 1.00000
O5 O 0.41996 0.80476 0.27706 1.00000
O6 O 0.80476 0.41996 0.77706 1.00000
O7 O 0.51423 0.25344 0.22910 1.00000
O8 O 0.25344 0.51423 0.72910 1.00000
O9 O 0.12339 0.63661 0.54488 1.00000
O10 O 0.63661 0.12339 0.04488 1.00000
O11 O 0.81653 0.66895 0.40392 1.00000
O12 O 0.66895 0.81653 0.90392 1.00000
O13 O 0.67184 0.61385 0.58410 1.00000
O14 O 0.61385 0.67184 0.08410 1.00000
