Navigation

HEAS Data Platform · Materials Science Database

Mn2SO6

Alexandria ALEX

Alex-ID: agm003484901 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Mn2SO6
Alex-ID
agm003484901
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
178.63
ų
Cell a
4.5974
Å
Cell b
4.5974
Å
Cell c
8.4517
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2SO6
Mn
4.00 · 22.2%
S
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3943
eV/atom
Formation energy
-1.6405
eV/atom
Corrected total energy
-133.9613
eV
Raw total energy
-117.4835
eV

Electronic Structure

Indirect band gap
0.4934
eV
Direct band gap
0.4934
eV
DOS at Fermi level
-0.2289
Total magnetisation
15.9884
μB

Additional Information

Prototype ID

AB2C6_458_spg136

Decomposition

MnSO4 MnO2

Computed at

2022-03-10 10:46:03.079831

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: agm003484901).

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 agm003484901
data_agm003484901
_cell_length_a     4.59739
_cell_length_b     4.59739
_cell_length_c     8.45168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.63490
_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 0.50000 0.33215 1.00000
  Mn2 Mn 0.50000 0.50000 0.66785 1.00000
  Mn3 Mn 0.00000 0.00000 0.16785 1.00000
  Mn4 Mn 0.00000 0.00000 0.83215 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  O1 O 0.67218 0.67218 0.14293 1.00000
  O2 O 0.67218 0.67218 0.85707 1.00000
  O3 O 0.71918 0.71918 0.50000 1.00000
  O4 O 0.78082 0.21918 0.00000 1.00000
  O5 O 0.82782 0.17218 0.35707 1.00000
  O6 O 0.82782 0.17218 0.64293 1.00000
  O7 O 0.17218 0.82782 0.35707 1.00000
  O8 O 0.17218 0.82782 0.64293 1.00000
  O9 O 0.21918 0.78082 0.00000 1.00000
  O10 O 0.28082 0.28082 0.50000 1.00000
  O11 O 0.32782 0.32782 0.14293 1.00000
  O12 O 0.32782 0.32782 0.85707 1.00000
Get direct link