Mn5(SO5)3
Alexandria ALEXAlex-ID: agm005221016 · Space group: P2_1/m (#11)
Basic Information
Formula
Mn5(SO5)3
Alex-ID
agm005221016
Elements
3
Sites
46
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
587.73
ų
Cell a
7.3580
Å
Cell b
8.0655
Å
Cell c
9.9392
Å
α angle
90.00
°
β angle
94.86
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn5(SO5)3
Mn
10.00 · 21.7%
S
6.00 · 13.0%
O
30.00 · 65.2%
Energy & Stability
Energy above hull
0.4374
eV/atom
Formation energy
-1.6874
eV/atom
Corrected total energy
-342.8271
eV
Raw total energy
-300.9692
eV
Electronic Structure
Indirect band gap
0.0093
eV
Direct band gap
0.0223
eV
DOS at Fermi level
9.0051
Total magnetisation
33.9993
μB
Additional Information
Prototype ID
A3B5C15_6_spg11
Decomposition
Mn2O3 MnSO4
Computed at
2024-10-13 16:01:10
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: agm005221016).
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 agm005221016
data_agm005221016
_cell_length_a 7.35801
_cell_length_b 8.06546
_cell_length_c 9.93924
_cell_angle_alpha 90.00000
_cell_angle_beta 94.86373
_cell_angle_gamma 90.00000
_cell_volume 587.72794
_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 0.32163 0.04975 0.38267 1.00000
Mn2 Mn 0.67837 0.95025 0.61733 1.00000
Mn3 Mn 0.67837 0.54975 0.61733 1.00000
Mn4 Mn 0.32163 0.45025 0.38267 1.00000
Mn5 Mn 0.04256 0.25000 0.58604 1.00000
Mn6 Mn 0.95744 0.75000 0.41396 1.00000
Mn7 Mn 0.03688 0.04989 0.83521 1.00000
Mn8 Mn 0.96312 0.95011 0.16479 1.00000
Mn9 Mn 0.96312 0.54989 0.16479 1.00000
Mn10 Mn 0.03688 0.45011 0.83521 1.00000
S1 S 0.63605 0.25000 0.84453 1.00000
S2 S 0.36395 0.75000 0.15547 1.00000
S3 S 0.69216 0.25000 0.36317 1.00000
S4 S 0.30784 0.75000 0.63683 1.00000
S5 S 0.26016 0.25000 0.07215 1.00000
S6 S 0.73984 0.75000 0.92785 1.00000
O1 O 0.85036 0.25000 0.87398 1.00000
O2 O 0.14964 0.75000 0.12602 1.00000
O3 O 0.88857 0.25000 0.41709 1.00000
O4 O 0.11143 0.75000 0.58291 1.00000
O5 O 0.25651 0.25000 0.48653 1.00000
O6 O 0.74349 0.75000 0.51347 1.00000
O7 O 0.30296 0.25000 0.22512 1.00000
O8 O 0.69704 0.75000 0.77488 1.00000
O9 O 0.41202 0.59663 0.23991 1.00000
O10 O 0.58798 0.40337 0.76009 1.00000
O11 O 0.58798 0.09663 0.76009 1.00000
O12 O 0.41202 0.90337 0.23991 1.00000
O13 O 0.08093 0.54364 0.34409 1.00000
O14 O 0.91907 0.45636 0.65591 1.00000
O15 O 0.91907 0.04364 0.65591 1.00000
O16 O 0.08093 0.95636 0.34409 1.00000
O17 O 0.60166 0.09880 0.43146 1.00000
O18 O 0.39834 0.90120 0.56854 1.00000
O19 O 0.39834 0.59880 0.56854 1.00000
O20 O 0.60166 0.40120 0.43146 1.00000
O21 O 0.79001 0.09467 0.17003 1.00000
O22 O 0.20999 0.90533 0.82997 1.00000
O23 O 0.20999 0.59467 0.82997 1.00000
O24 O 0.79001 0.40533 0.17003 1.00000
O25 O 0.13199 0.09619 0.04577 1.00000
O26 O 0.86801 0.90381 0.95423 1.00000
O27 O 0.86801 0.59619 0.95423 1.00000
O28 O 0.13199 0.40381 0.04577 1.00000
O29 O 0.15795 0.25000 0.76804 1.00000
O30 O 0.84205 0.75000 0.23196 1.00000
