MnP4O11
Alexandria ALEXAlex-ID: agm005279920 · Space group: P2_1/c (#14)
Basic Information
Formula
MnP4O11
Alex-ID
agm005279920
Elements
3
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
918.17
ų
Cell a
22.7693
Å
Cell b
5.6073
Å
Cell c
7.6653
Å
α angle
69.75
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnP4O11
Mn
4.00 · 6.3%
P
16.00 · 25.0%
O
44.00 · 68.8%
Energy & Stability
Energy above hull
0.0030
eV/atom
Formation energy
-2.5549
eV/atom
Corrected total energy
-504.9087
eV
Raw total energy
-467.2845
eV
Electronic Structure
Indirect band gap
4.0958
eV
Direct band gap
4.1252
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
AB4C11_8_spg14
Decomposition
MnP4O11
Computed at
2023-01-01 22:41:50.501677
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: agm005279920).
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 agm005279920
data_agm005279920
_cell_length_a 22.76935
_cell_length_b 5.60727
_cell_length_c 7.66533
_cell_angle_alpha 69.74957
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 918.17001
_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 0.61428 0.00634 0.63145 1.00000
Mn2 Mn 0.11428 0.99366 0.86855 1.00000
Mn3 Mn 0.38572 0.99366 0.36855 1.00000
Mn4 Mn 0.88572 0.00634 0.13145 1.00000
P1 P 0.53541 0.40874 0.79621 1.00000
P2 P 0.03541 0.59126 0.70379 1.00000
P3 P 0.46459 0.59126 0.20379 1.00000
P4 P 0.96459 0.40874 0.29621 1.00000
P5 P 0.42783 0.67809 0.81605 1.00000
P6 P 0.92783 0.32191 0.68395 1.00000
P7 P 0.57217 0.32191 0.18395 1.00000
P8 P 0.07217 0.67809 0.31605 1.00000
P9 P 0.32067 0.32704 0.94112 1.00000
P10 P 0.82067 0.67296 0.55888 1.00000
P11 P 0.67933 0.67296 0.05888 1.00000
P12 P 0.17933 0.32704 0.44112 1.00000
P13 P 0.19665 0.40149 0.03261 1.00000
P14 P 0.69665 0.59851 0.46739 1.00000
P15 P 0.80335 0.59851 0.96739 1.00000
P16 P 0.30335 0.40149 0.53261 1.00000
O1 O 0.54582 0.23121 0.69478 1.00000
O2 O 0.04582 0.76879 0.80522 1.00000
O3 O 0.45418 0.76879 0.30522 1.00000
O4 O 0.95418 0.23121 0.19478 1.00000
O5 O 0.56278 0.66378 0.74906 1.00000
O6 O 0.06278 0.33622 0.75094 1.00000
O7 O 0.43722 0.33622 0.25094 1.00000
O8 O 0.93722 0.66378 0.24906 1.00000
O9 O 0.45192 0.75377 0.98223 1.00000
O10 O 0.95192 0.24623 0.51777 1.00000
O11 O 0.54808 0.24623 0.01777 1.00000
O12 O 0.04808 0.75377 0.48223 1.00000
O13 O 0.46338 0.43900 0.80782 1.00000
O14 O 0.96338 0.56100 0.69218 1.00000
O15 O 0.53662 0.56100 0.19218 1.00000
O16 O 0.03662 0.43900 0.30782 1.00000
O17 O 0.42542 0.90163 0.64491 1.00000
O18 O 0.92542 0.09837 0.85509 1.00000
O19 O 0.57458 0.09837 0.35509 1.00000
O20 O 0.07458 0.90163 0.14491 1.00000
O21 O 0.36416 0.56369 0.87962 1.00000
O22 O 0.86416 0.43631 0.62038 1.00000
O23 O 0.63584 0.43631 0.12038 1.00000
O24 O 0.13584 0.56369 0.37962 1.00000
O25 O 0.34313 0.09826 0.08783 1.00000
O26 O 0.84313 0.90174 0.41217 1.00000
O27 O 0.65687 0.90174 0.91217 1.00000
O28 O 0.15687 0.09826 0.58783 1.00000
O29 O 0.26699 0.46430 0.99719 1.00000
O30 O 0.76699 0.53570 0.50281 1.00000
O31 O 0.73301 0.53570 0.00281 1.00000
O32 O 0.23301 0.46430 0.49719 1.00000
O33 O 0.30380 0.26801 0.76127 1.00000
O34 O 0.80380 0.73199 0.73873 1.00000
O35 O 0.69620 0.73199 0.23873 1.00000
O36 O 0.19620 0.26801 0.26127 1.00000
O37 O 0.18176 0.19922 0.95634 1.00000
O38 O 0.68176 0.80078 0.54366 1.00000
O39 O 0.81824 0.80078 0.04366 1.00000
O40 O 0.31824 0.19922 0.45634 1.00000
O41 O 0.16618 0.64954 0.98045 1.00000
O42 O 0.66618 0.35046 0.51955 1.00000
O43 O 0.83382 0.35046 0.01955 1.00000
O44 O 0.33382 0.64954 0.48045 1.00000
