Mn(PO3)3
Alexandria ALEXAlex-ID: agm090102940 · Space group: Pbcm (#57)
Basic Information
Formula
Mn(PO3)3
Alex-ID
agm090102940
Elements
3
Sites
52
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
766.46
ų
Cell a
6.1612
Å
Cell b
9.4156
Å
Cell c
13.2122
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn(PO3)3
Mn
4.00 · 7.7%
P
12.00 · 23.1%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0121
eV/atom
Formation energy
-2.5109
eV/atom
Corrected total energy
-410.6582
eV
Raw total energy
-378.6523
eV
Electronic Structure
Indirect band gap
1.2718
eV
Direct band gap
1.2718
eV
DOS at Fermi level
-0.0032
Total magnetisation
15.9998
μB
Additional Information
Prototype ID
AB3C9_710_spg57
Decomposition
Mn(PO3)3
Computed at
2025-03-23 07:29:00
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: agm090102940).
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 agm090102940
data_agm090102940
_cell_length_a 6.16119
_cell_length_b 9.41565
_cell_length_c 13.21221
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 766.46145
_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 0.50000 0.00000 0.00000 1.00000
Mn2 Mn 0.50000 0.00000 0.50000 1.00000
Mn3 Mn 0.50000 0.50000 0.00000 1.00000
Mn4 Mn 0.50000 0.50000 0.50000 1.00000
P1 P 0.75440 0.23894 0.63439 1.00000
P2 P 0.24560 0.76106 0.36561 1.00000
P3 P 0.24560 0.76106 0.13439 1.00000
P4 P 0.75440 0.23894 0.86561 1.00000
P5 P 0.75440 0.26106 0.36561 1.00000
P6 P 0.24560 0.73894 0.63439 1.00000
P7 P 0.24560 0.73894 0.86561 1.00000
P8 P 0.75440 0.26106 0.13439 1.00000
P9 P 0.13755 0.25000 0.00000 1.00000
P10 P 0.86245 0.75000 0.00000 1.00000
P11 P 0.86245 0.75000 0.50000 1.00000
P12 P 0.13755 0.25000 0.50000 1.00000
O1 O 0.70969 0.38945 0.60691 1.00000
O2 O 0.29031 0.61055 0.39309 1.00000
O3 O 0.29031 0.61055 0.10691 1.00000
O4 O 0.70969 0.38945 0.89309 1.00000
O5 O 0.70969 0.11055 0.39309 1.00000
O6 O 0.29031 0.88945 0.60691 1.00000
O7 O 0.29031 0.88945 0.89309 1.00000
O8 O 0.70969 0.11055 0.10691 1.00000
O9 O 0.73842 0.62546 0.45745 1.00000
O10 O 0.26158 0.37454 0.54255 1.00000
O11 O 0.26158 0.37454 0.95745 1.00000
O12 O 0.73842 0.62546 0.04255 1.00000
O13 O 0.73842 0.87454 0.54255 1.00000
O14 O 0.26158 0.12546 0.45745 1.00000
O15 O 0.26158 0.12546 0.04255 1.00000
O16 O 0.73842 0.87454 0.95745 1.00000
O17 O 0.98241 0.18730 0.58582 1.00000
O18 O 0.01759 0.81270 0.41418 1.00000
O19 O 0.01759 0.81270 0.08582 1.00000
O20 O 0.98241 0.18730 0.91418 1.00000
O21 O 0.98241 0.31270 0.41418 1.00000
O22 O 0.01759 0.68730 0.58582 1.00000
O23 O 0.01759 0.68730 0.91418 1.00000
O24 O 0.98241 0.31270 0.08582 1.00000
O25 O 0.58399 0.12753 0.61101 1.00000
O26 O 0.41601 0.87247 0.38899 1.00000
O27 O 0.41601 0.87247 0.11101 1.00000
O28 O 0.58399 0.12753 0.88899 1.00000
O29 O 0.58399 0.37247 0.38899 1.00000
O30 O 0.41601 0.62753 0.61101 1.00000
O31 O 0.41601 0.62753 0.88899 1.00000
O32 O 0.58399 0.37247 0.11101 1.00000
O33 O 0.82083 0.27827 0.25000 1.00000
O34 O 0.17917 0.72173 0.75000 1.00000
O35 O 0.82083 0.22173 0.75000 1.00000
O36 O 0.17917 0.77827 0.25000 1.00000
