Mn2(SO4)3

Alexandria ALEX

Alex-ID: agm005259253 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Mn2(SO4)3

Alex-ID

agm005259253

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

867.65

Å³

Cell a

8.6364

Cell b

8.6232

Cell c

14.3908

α angle

54.05

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn2(SO4)3

8.00 · 11.8%

12.00 · 17.6%

48.00 · 70.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.9999

eV/atom

Corrected total energy

-496.8723

Raw total energy

-441.7541

Electronic Structure

Indirect band gap

0.8116

Direct band gap

0.8522

DOS at Fermi level

-0.3462

Total magnetisation

31.9525

μB

Additional Information

Prototype ID

A2B3C12_3_spg14

Decomposition

Mn2(SO4)3

Computed at

2023-01-01 22:41:50.969678

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: agm005259253).

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 agm005259253
data_agm005259253
_cell_length_a     8.63643
_cell_length_b     8.62315
_cell_length_c     14.39079
_cell_angle_alpha  54.05448
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       867.64589
_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 0.96921 0.37148 0.88464 1.00000
  Mn2 Mn 0.46921 0.62852 0.61536 1.00000
  Mn3 Mn 0.03258 0.86675 0.38401 1.00000
  Mn4 Mn 0.53258 0.13325 0.11599 1.00000
  Mn5 Mn 0.46742 0.86675 0.88401 1.00000
  Mn6 Mn 0.96742 0.13325 0.61599 1.00000
  Mn7 Mn 0.53079 0.37148 0.38464 1.00000
  Mn8 Mn 0.03079 0.62852 0.11536 1.00000
  S1 S 0.75508 0.55907 0.49334 1.00000
  S2 S 0.62240 0.26408 0.84859 1.00000
  S3 S 0.88024 0.97989 0.14137 1.00000
  S4 S 0.12240 0.73592 0.65141 1.00000
  S5 S 0.38024 0.02011 0.35863 1.00000
  S6 S 0.25508 0.44093 0.00666 1.00000
  S7 S 0.74492 0.55907 0.99334 1.00000
  S8 S 0.61976 0.97989 0.64137 1.00000
  S9 S 0.87760 0.26408 0.34859 1.00000
  S10 S 0.11976 0.02011 0.85863 1.00000
  S11 S 0.37760 0.73592 0.15141 1.00000
  S12 S 0.24492 0.44093 0.50666 1.00000
  O1 O 0.13310 0.59739 0.44575 1.00000
  O2 O 0.11985 0.13736 0.90142 1.00000
  O3 O 0.32503 0.43092 0.59972 1.00000
  O4 O 0.41638 0.85919 0.18661 1.00000
  O5 O 0.64607 0.52800 0.58440 1.00000
  O6 O 0.79241 0.30828 0.82684 1.00000
  O7 O 0.59113 0.16355 0.97265 1.00000
  O8 O 0.99222 0.89660 0.23829 1.00000
  O9 O 0.72488 0.98353 0.18706 1.00000
  O10 O 0.83096 0.74945 0.44656 1.00000
  O11 O 0.52934 0.44521 0.78369 1.00000
  O12 O 0.02934 0.55479 0.71631 1.00000
  O13 O 0.92685 0.18277 0.05135 1.00000
  O14 O 0.42685 0.81723 0.44865 1.00000
  O15 O 0.33096 0.25055 0.05344 1.00000
  O16 O 0.22488 0.01647 0.31294 1.00000
  O17 O 0.09113 0.83645 0.52735 1.00000
  O18 O 0.49222 0.10340 0.26171 1.00000
  O19 O 0.29241 0.69172 0.67316 1.00000
  O20 O 0.14607 0.47200 0.91560 1.00000
  O21 O 0.82503 0.56908 0.90028 1.00000
  O22 O 0.61985 0.86264 0.59858 1.00000
  O23 O 0.91638 0.14081 0.31339 1.00000
  O24 O 0.63310 0.40261 0.05425 1.00000
  O25 O 0.36690 0.59739 0.94575 1.00000
  O26 O 0.08362 0.85919 0.68661 1.00000
  O27 O 0.38015 0.13736 0.40142 1.00000
  O28 O 0.17497 0.43092 0.09972 1.00000
  O29 O 0.85393 0.52800 0.08440 1.00000
  O30 O 0.70759 0.30828 0.32684 1.00000
  O31 O 0.50778 0.89660 0.73829 1.00000
  O32 O 0.90887 0.16355 0.47265 1.00000
  O33 O 0.77512 0.98353 0.68706 1.00000
  O34 O 0.66904 0.74945 0.94656 1.00000
  O35 O 0.57315 0.18277 0.55135 1.00000
  O36 O 0.07315 0.81723 0.94865 1.00000
  O37 O 0.97066 0.44521 0.28369 1.00000
  O38 O 0.47066 0.55479 0.21631 1.00000
  O39 O 0.16904 0.25055 0.55344 1.00000
  O40 O 0.27512 0.01647 0.81294 1.00000
  O41 O 0.00778 0.10340 0.76171 1.00000
  O42 O 0.40887 0.83645 0.02735 1.00000
  O43 O 0.20759 0.69172 0.17316 1.00000
  O44 O 0.35393 0.47200 0.41560 1.00000
  O45 O 0.58362 0.14081 0.81339 1.00000
  O46 O 0.67497 0.56908 0.40028 1.00000
  O47 O 0.88015 0.86264 0.09858 1.00000
  O48 O 0.86690 0.40261 0.55425 1.00000

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