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Mn2(SO4)3

Alexandria ALEX

Alex-ID: agm005223539 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Mn2(SO4)3
Alex-ID
agm005223539
Elements
3
Sites
34
Space group
R-3 (#148)
Crystal system
trigonal
Volume
462.44
ų
Cell a
9.1421
Å
Cell b
9.1421
Å
Cell c
9.1421
Å
α angle
53.84
°
β angle
53.84
°
γ angle
53.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2(SO4)3
Mn
4.00 · 11.8%
S
6.00 · 17.6%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.9890
eV/atom
Corrected total energy
-248.0674
eV
Raw total energy
-220.5083
eV

Electronic Structure

Indirect band gap
0.5397
eV
Direct band gap
0.5548
eV
DOS at Fermi level
-0.4044
Total magnetisation
4.0127
μB

Additional Information

Prototype ID

A2B3C12_25_spg148

Decomposition

Mn2(SO4)3

Computed at

2022-12-13 06:25:05.595083

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: agm005223539).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005223539
data_agm005223539
_cell_length_a     9.14214
_cell_length_b     9.14214
_cell_length_c     9.14214
_cell_angle_alpha  53.83505
_cell_angle_beta   53.83505
_cell_angle_gamma  53.83505
_cell_volume       462.44492
_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 0.14356 0.14356 0.14356 1.00000
  Mn2 Mn 0.34174 0.34174 0.34174 1.00000
  Mn3 Mn 0.65826 0.65826 0.65826 1.00000
  Mn4 Mn 0.85644 0.85644 0.85644 1.00000
  S1 S 0.73172 0.04881 0.46016 1.00000
  S2 S 0.95119 0.53984 0.26828 1.00000
  S3 S 0.53984 0.26828 0.95119 1.00000
  S4 S 0.46016 0.73172 0.04881 1.00000
  S5 S 0.04881 0.46016 0.73172 1.00000
  S6 S 0.26828 0.95119 0.53984 1.00000
  O1 O 0.52228 0.21558 0.15304 1.00000
  O2 O 0.21558 0.15304 0.52228 1.00000
  O3 O 0.75841 0.03026 0.61361 1.00000
  O4 O 0.85935 0.13222 0.26361 1.00000
  O5 O 0.15304 0.52228 0.21558 1.00000
  O6 O 0.73639 0.14065 0.86778 1.00000
  O7 O 0.96974 0.38639 0.24159 1.00000
  O8 O 0.52030 0.16851 0.48791 1.00000
  O9 O 0.83149 0.51209 0.47970 1.00000
  O10 O 0.38639 0.24159 0.96974 1.00000
  O11 O 0.86778 0.73639 0.14065 1.00000
  O12 O 0.51209 0.47970 0.83149 1.00000
  O13 O 0.48791 0.52030 0.16851 1.00000
  O14 O 0.13222 0.26361 0.85935 1.00000
  O15 O 0.61361 0.75841 0.03026 1.00000
  O16 O 0.16851 0.48791 0.52030 1.00000
  O17 O 0.47970 0.83149 0.51209 1.00000
  O18 O 0.03026 0.61361 0.75841 1.00000
  O19 O 0.26361 0.85935 0.13222 1.00000
  O20 O 0.84696 0.47772 0.78442 1.00000
  O21 O 0.14065 0.86778 0.73639 1.00000
  O22 O 0.24159 0.96974 0.38639 1.00000
  O23 O 0.78442 0.84696 0.47772 1.00000
  O24 O 0.47772 0.78442 0.84696 1.00000
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