Sm2Mn(S2O7)2

Alexandria ALEX

Alex-ID: agm010688570 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sm2Mn(S2O7)2

Alex-ID

agm010688570

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

305.76

Å³

Cell a

5.1994

Cell b

7.8220

Cell c

8.4841

α angle

112.71

β angle

104.66

γ angle

90.49

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm2Mn(S2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0113

eV/atom

Formation energy

-2.5650

eV/atom

Corrected total energy

-158.4065

Raw total energy

-144.2398

Electronic Structure

Indirect band gap

4.7540

Direct band gap

4.7716

DOS at Fermi level

0.0000

Total magnetisation

4.9658

μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

MnSO4 Sm2(SO4)3 MnS2 Sm2SO2

Computed at

2025-01-21 09:38:49

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: agm010688570).

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 agm010688570
data_agm010688570
_cell_length_a     5.19944
_cell_length_b     7.82204
_cell_length_c     8.48406
_cell_angle_alpha  112.70723
_cell_angle_beta   104.65766
_cell_angle_gamma  90.48903
_cell_volume       305.75584
_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
  Sm1 Sm 0.12159 0.25336 0.99192 1.00000
  Sm2 Sm 0.87841 0.74664 0.00808 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.58109 0.26807 0.71545 1.00000
  S2 S 0.41891 0.73193 0.28455 1.00000
  S3 S 0.79959 0.24847 0.25038 1.00000
  S4 S 0.20041 0.75153 0.74962 1.00000
  O1 O 0.96864 0.40496 0.25573 1.00000
  O2 O 0.03136 0.59504 0.74427 1.00000
  O3 O 0.88515 0.21619 0.41389 1.00000
  O4 O 0.11485 0.78381 0.58611 1.00000
  O5 O 0.51356 0.27750 0.21248 1.00000
  O6 O 0.48644 0.72250 0.78752 1.00000
  O7 O 0.83788 0.07998 0.09236 1.00000
  O8 O 0.16212 0.92002 0.90764 1.00000
  O9 O 0.73609 0.41620 0.90526 1.00000
  O10 O 0.26391 0.58380 0.09474 1.00000
  O11 O 0.33114 0.19256 0.74845 1.00000
  O12 O 0.66886 0.80744 0.25155 1.00000
  O13 O 0.77192 0.11162 0.70101 1.00000
  O14 O 0.22808 0.88838 0.29899 1.00000

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