MnP2HO7
Alexandria ALEXAlex-ID: agm006227828 · Space group: P2_1/c (#14)
Basic Information
Formula
MnP2HO7
Alex-ID
agm006227828
Elements
4
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
525.57
ų
Cell a
12.7684
Å
Cell b
5.0352
Å
Cell c
8.8764
Å
α angle
67.07
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnP2HO7
Mn
4.00 · 9.1%
P
8.00 · 18.2%
H
4.00 · 9.1%
O
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3670
eV/atom
Corrected total energy
-335.8934
eV
Raw total energy
-309.5059
eV
Electronic Structure
Indirect band gap
1.6330
eV
Direct band gap
1.6390
eV
DOS at Fermi level
0.0000
Total magnetisation
15.9180
μB
Additional Information
Prototype ID
ABC2D7_166_spg14
Decomposition
MnP2HO7
Computed at
2024-11-04 23:41:48
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: agm006227828).
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 agm006227828
data_agm006227828
_cell_length_a 12.76839
_cell_length_b 5.03520
_cell_length_c 8.87639
_cell_angle_alpha 67.06692
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 525.56983
_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 0.12817 0.13147 0.49596 1.00000
Mn2 Mn 0.37183 0.13147 0.99596 1.00000
Mn3 Mn 0.87183 0.86853 0.50404 1.00000
Mn4 Mn 0.62817 0.86853 0.00404 1.00000
P1 P 0.03566 0.40934 0.74275 1.00000
P2 P 0.46434 0.40934 0.24275 1.00000
P3 P 0.96434 0.59066 0.25725 1.00000
P4 P 0.53566 0.59066 0.75725 1.00000
P5 P 0.32111 0.81232 0.74832 1.00000
P6 P 0.17889 0.81232 0.24832 1.00000
P7 P 0.67889 0.18768 0.25168 1.00000
P8 P 0.82111 0.18768 0.75168 1.00000
H1 H 0.16916 0.48135 0.88573 1.00000
H2 H 0.33084 0.48135 0.38573 1.00000
H3 H 0.83084 0.51865 0.11427 1.00000
H4 H 0.66916 0.51865 0.61427 1.00000
O1 O 0.42872 0.73851 0.67471 1.00000
O2 O 0.07128 0.73851 0.17471 1.00000
O3 O 0.57128 0.26149 0.32529 1.00000
O4 O 0.92872 0.26149 0.82529 1.00000
O5 O 0.09885 0.20314 0.69006 1.00000
O6 O 0.40115 0.20314 0.19006 1.00000
O7 O 0.90115 0.79686 0.30994 1.00000
O8 O 0.59885 0.79686 0.80994 1.00000
O9 O 0.28673 0.53250 0.88692 1.00000
O10 O 0.21327 0.53250 0.38692 1.00000
O11 O 0.71327 0.46750 0.11308 1.00000
O12 O 0.78673 0.46750 0.61308 1.00000
O13 O 0.01051 0.69865 0.59835 1.00000
O14 O 0.48949 0.69865 0.09835 1.00000
O15 O 0.98949 0.30135 0.40165 1.00000
O16 O 0.51051 0.30135 0.90165 1.00000
O17 O 0.34580 0.06062 0.80076 1.00000
O18 O 0.15420 0.06062 0.30076 1.00000
O19 O 0.65420 0.93938 0.19924 1.00000
O20 O 0.84580 0.93938 0.69924 1.00000
O21 O 0.24772 0.90035 0.60147 1.00000
O22 O 0.25228 0.90035 0.10147 1.00000
O23 O 0.75228 0.09965 0.39853 1.00000
O24 O 0.74772 0.09965 0.89853 1.00000
O25 O 0.08903 0.45568 0.88631 1.00000
O26 O 0.41097 0.45568 0.38631 1.00000
O27 O 0.91097 0.54432 0.11369 1.00000
O28 O 0.58903 0.54432 0.61369 1.00000
