MnAl2P3H8NO14
Alexandria ALEXAlex-ID: agm006292913 · Space group: C2/c (#15)
Basic Information
Formula
MnAl2P3H8NO14
Alex-ID
agm006292913
Elements
6
Sites
58
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
581.00
ų
Cell a
8.4725
Å
Cell b
8.4725
Å
Cell c
8.8810
Å
α angle
75.74
°
β angle
104.26
°
γ angle
106.75
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnAl2P3H8NO14
Mn
2.00 · 3.4%
Al
4.00 · 6.9%
P
6.00 · 10.3%
H
16.00 · 27.6%
N
2.00 · 3.4%
O
28.00 · 48.3%
Energy & Stability
Energy above hull
0.0091
eV/atom
Formation energy
-2.2275
eV/atom
Corrected total energy
-401.5483
eV
Raw total energy
-378.5224
eV
Electronic Structure
Indirect band gap
4.2145
eV
Direct band gap
4.2145
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB
Additional Information
Prototype ID
ABC2D3E8F14_0_spg15
Decomposition
Mn3(PO4)2 AlPO4 MnAlPO5 P3H30N7O12 H2O
Computed at
2025-03-04 23:18:54
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: agm006292913).
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 agm006292913
data_agm006292913
_cell_length_a 8.47252
_cell_length_b 8.47252
_cell_length_c 8.88102
_cell_angle_alpha 75.74286
_cell_angle_beta 104.25714
_cell_angle_gamma 106.75449
_cell_volume 580.99826
_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 0.28679 0.28679 0.75000 1.00000
Mn2 Mn 0.71321 0.71321 0.25000 1.00000
Al1 Al 0.09325 0.75777 0.07114 1.00000
Al2 Al 0.75777 0.09325 0.42886 1.00000
Al3 Al 0.90675 0.24223 0.92886 1.00000
Al4 Al 0.24223 0.90675 0.57114 1.00000
P1 P 0.41151 0.83448 0.32713 1.00000
P2 P 0.83448 0.41151 0.17287 1.00000
P3 P 0.58849 0.16552 0.67287 1.00000
P4 P 0.99776 0.99776 0.75000 1.00000
P5 P 0.00224 0.00224 0.25000 1.00000
P6 P 0.16552 0.58849 0.82713 1.00000
H1 H 0.26630 0.34888 0.16011 1.00000
H2 H 0.34888 0.26630 0.33989 1.00000
H3 H 0.73370 0.65112 0.83989 1.00000
H4 H 0.65112 0.73370 0.66011 1.00000
H5 H 0.37991 0.47821 0.28955 1.00000
H6 H 0.47821 0.37991 0.21045 1.00000
H7 H 0.62009 0.52179 0.71045 1.00000
H8 H 0.52179 0.62009 0.78955 1.00000
H9 H 0.77964 0.45752 0.50602 1.00000
H10 H 0.45752 0.77964 0.99398 1.00000
H11 H 0.22036 0.54248 0.49398 1.00000
H12 H 0.54248 0.22036 0.00602 1.00000
H13 H 0.07917 0.38289 0.44430 1.00000
H14 H 0.38289 0.07917 0.05570 1.00000
H15 H 0.92083 0.61711 0.55570 1.00000
H16 H 0.61711 0.92083 0.94430 1.00000
N1 N 0.63178 0.63178 0.75000 1.00000
N2 N 0.36822 0.36822 0.25000 1.00000
O1 O 0.87880 0.29020 0.33280 1.00000
O2 O 0.48629 0.69067 0.32498 1.00000
O3 O 0.16276 0.02567 0.68880 1.00000
O4 O 0.02567 0.16276 0.81120 1.00000
O5 O 0.97082 0.84442 0.88555 1.00000
O6 O 0.97433 0.83724 0.18880 1.00000
O7 O 0.41865 0.19156 0.99118 1.00000
O8 O 0.19156 0.41865 0.50882 1.00000
O9 O 0.58135 0.80844 0.00882 1.00000
O10 O 0.80844 0.58135 0.49118 1.00000
O11 O 0.12120 0.70980 0.66720 1.00000
O12 O 0.84442 0.97082 0.61445 1.00000
O13 O 0.69067 0.48629 0.17502 1.00000
O14 O 0.29020 0.87880 0.16720 1.00000
O15 O 0.31243 0.77865 0.46442 1.00000
O16 O 0.77865 0.31243 0.03558 1.00000
O17 O 0.68757 0.22135 0.53558 1.00000
O18 O 0.22135 0.68757 0.96442 1.00000
O19 O 0.45303 0.00066 0.65507 1.00000
O20 O 0.00066 0.45303 0.84493 1.00000
O21 O 0.54697 0.99934 0.34493 1.00000
O22 O 0.99934 0.54697 0.15507 1.00000
O23 O 0.30933 0.51371 0.82498 1.00000
O24 O 0.51371 0.30933 0.67502 1.00000
O25 O 0.02918 0.15558 0.11445 1.00000
O26 O 0.15558 0.02918 0.38555 1.00000
O27 O 0.83724 0.97433 0.31120 1.00000
O28 O 0.70980 0.12120 0.83280 1.00000
