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Mn(SO4)2

Alexandria ALEX

Alex-ID: agm005238718 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Mn(SO4)2
Alex-ID
agm005238718
Elements
3
Sites
33
Space group
R3 (#146)
Crystal system
trigonal
Volume
446.23
ų
Cell a
9.0159
Å
Cell b
9.0159
Å
Cell c
9.0159
Å
α angle
54.05
°
β angle
54.05
°
γ angle
54.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(SO4)2
Mn
3.00 · 9.1%
S
6.00 · 18.2%
O
24.00 · 72.7%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-1.8208
eV/atom
Corrected total energy
-231.3574
eV
Raw total energy
-205.4791
eV

Electronic Structure

Indirect band gap
0.2007
eV
Direct band gap
0.2288
eV
DOS at Fermi level
7.5960
Total magnetisation
8.8594
μB

Additional Information

Prototype ID

AB2C8_56_spg146

Decomposition

SO5 SO3 Mn2(SO4)3

Computed at

2024-10-09 13:36:37

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: agm005238718).

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 agm005238718
data_agm005238718
_cell_length_a     9.01590
_cell_length_b     9.01590
_cell_length_c     9.01590
_cell_angle_alpha  54.05148
_cell_angle_beta   54.05148
_cell_angle_gamma  54.05149
_cell_volume       446.22818
_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 0.35188 0.35188 0.35188 1.00000
  Mn2 Mn 0.64695 0.64695 0.64695 1.00000
  Mn3 Mn 0.84550 0.84550 0.84550 1.00000
  S1 S 0.03044 0.47172 0.74064 1.00000
  S2 S 0.47172 0.74064 0.03044 1.00000
  S3 S 0.74064 0.03044 0.47172 1.00000
  S4 S 0.25433 0.95260 0.54493 1.00000
  S5 S 0.54493 0.25433 0.95260 1.00000
  S6 S 0.95260 0.54493 0.25433 1.00000
  O1 O 0.12169 0.53408 0.26295 1.00000
  O2 O 0.26295 0.12169 0.53408 1.00000
  O3 O 0.96805 0.34439 0.94160 1.00000
  O4 O 0.53408 0.26295 0.12169 1.00000
  O5 O 0.03057 0.65545 0.71419 1.00000
  O6 O 0.23701 0.37960 0.61663 1.00000
  O7 O 0.37960 0.61663 0.23701 1.00000
  O8 O 0.34439 0.94160 0.96805 1.00000
  O9 O 0.61663 0.23701 0.37960 1.00000
  O10 O 0.04411 0.97285 0.67756 1.00000
  O11 O 0.31729 0.95487 0.35658 1.00000
  O12 O 0.35658 0.31729 0.95487 1.00000
  O13 O 0.65545 0.71419 0.03057 1.00000
  O14 O 0.71419 0.03057 0.65545 1.00000
  O15 O 0.94160 0.96805 0.34439 1.00000
  O16 O 0.37322 0.76069 0.66788 1.00000
  O17 O 0.67756 0.04411 0.97285 1.00000
  O18 O 0.66788 0.37322 0.76069 1.00000
  O19 O 0.76069 0.66788 0.37322 1.00000
  O20 O 0.95487 0.35658 0.31729 1.00000
  O21 O 0.54269 0.62645 0.91298 1.00000
  O22 O 0.97285 0.67756 0.04411 1.00000
  O23 O 0.62645 0.91298 0.54269 1.00000
  O24 O 0.91298 0.54269 0.62645 1.00000
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