MnPH6NO5
Alexandria ALEXAlex-ID: agm005249714 · Space group: Pnma (#62)
Basic Information
Formula
MnPH6NO5
Alex-ID
agm005249714
Elements
5
Sites
56
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
511.76
ų
Cell a
18.0624
Å
Cell b
5.7814
Å
Cell c
4.9007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnPH6NO5
Mn
4.00 · 7.1%
P
4.00 · 7.1%
H
24.00 · 42.9%
N
4.00 · 7.1%
O
20.00 · 35.7%
Energy & Stability
Energy above hull
0.0038
eV/atom
Formation energy
-1.6544
eV/atom
Corrected total energy
-359.6891
eV
Raw total energy
-338.9199
eV
Electronic Structure
Indirect band gap
3.1334
eV
Direct band gap
3.1334
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
ABCD5E6_0_spg62
Decomposition
P3H30N7O12 Mn2PHO5 H2O Mn3(PO4)2
Computed at
2022-12-17 08:10:49.748628
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249714).
Reference
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
BibTeX
@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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005249714
data_agm005249714
_cell_length_a 18.06242
_cell_length_b 5.78137
_cell_length_c 4.90071
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 511.75957
_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 0.26273 0.75000 0.35980 1.00000
Mn2 Mn 0.76273 0.75000 0.14020 1.00000
Mn3 Mn 0.73727 0.25000 0.64020 1.00000
Mn4 Mn 0.23727 0.25000 0.85980 1.00000
P1 P 0.15064 0.75000 0.79107 1.00000
P2 P 0.65064 0.75000 0.70893 1.00000
P3 P 0.84936 0.25000 0.20893 1.00000
P4 P 0.34936 0.25000 0.29107 1.00000
H1 H 0.02245 0.75000 0.06963 1.00000
H2 H 0.52245 0.75000 0.43037 1.00000
H3 H 0.97755 0.25000 0.93037 1.00000
H4 H 0.47755 0.25000 0.56963 1.00000
H5 H 0.02443 0.75000 0.42556 1.00000
H6 H 0.52443 0.75000 0.07444 1.00000
H7 H 0.97557 0.25000 0.57444 1.00000
H8 H 0.47557 0.25000 0.92556 1.00000
H9 H 0.34612 0.88517 0.80992 1.00000
H10 H 0.84612 0.61483 0.69008 1.00000
H11 H 0.65388 0.38517 0.19008 1.00000
H12 H 0.15388 0.11483 0.30992 1.00000
H13 H 0.65388 0.11483 0.19008 1.00000
H14 H 0.15388 0.38517 0.30992 1.00000
H15 H 0.34612 0.61483 0.80992 1.00000
H16 H 0.84612 0.88517 0.69008 1.00000
H17 H 0.95795 0.60246 0.25120 1.00000
H18 H 0.45795 0.89754 0.24880 1.00000
H19 H 0.04205 0.10246 0.74880 1.00000
H20 H 0.54205 0.39754 0.75120 1.00000
H21 H 0.04205 0.39754 0.74880 1.00000
H22 H 0.54205 0.10246 0.75120 1.00000
H23 H 0.95795 0.89754 0.25120 1.00000
H24 H 0.45795 0.60246 0.24880 1.00000
N1 N 0.99047 0.75000 0.25008 1.00000
N2 N 0.49047 0.75000 0.24992 1.00000
N3 N 0.00953 0.25000 0.74992 1.00000
N4 N 0.50953 0.25000 0.75008 1.00000
O1 O 0.16854 0.75000 0.09631 1.00000
O2 O 0.66854 0.75000 0.40369 1.00000
O3 O 0.83146 0.25000 0.90369 1.00000
O4 O 0.33146 0.25000 0.59631 1.00000
O5 O 0.18611 0.96568 0.64435 1.00000
O6 O 0.68611 0.53432 0.85565 1.00000
O7 O 0.81389 0.46568 0.35565 1.00000
O8 O 0.31389 0.03432 0.14435 1.00000
O9 O 0.81389 0.03432 0.35565 1.00000
O10 O 0.31389 0.46568 0.14435 1.00000
O11 O 0.18611 0.53432 0.64435 1.00000
O12 O 0.68611 0.96568 0.85565 1.00000
O13 O 0.35220 0.75000 0.68825 1.00000
O14 O 0.85220 0.75000 0.81175 1.00000
O15 O 0.64780 0.25000 0.31175 1.00000
O16 O 0.14780 0.25000 0.18825 1.00000
O17 O 0.06519 0.75000 0.74849 1.00000
O18 O 0.56519 0.75000 0.75151 1.00000
O19 O 0.93481 0.25000 0.25151 1.00000
O20 O 0.43481 0.25000 0.24849 1.00000
