Dy2Mn(S2O7)2

Alexandria ALEX

Alex-ID: agm010694928 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Dy2Mn(S2O7)2

Alex-ID

agm010694928

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

320.31

Å³

Cell a

5.2989

Cell b

8.2778

Cell c

8.4041

α angle

112.21

β angle

106.07

γ angle

94.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy2Mn(S2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0372

eV/atom

Formation energy

-2.5742

eV/atom

Corrected total energy

-158.3591

Raw total energy

-144.1924

Electronic Structure

Indirect band gap

4.6344

Direct band gap

4.6761

DOS at Fermi level

0.0000

Total magnetisation

4.9992

μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

MnSO4 MnO Dy2(SO4)3 MnS2

Computed at

2025-03-12 04:25:50

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: agm010694928).

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 agm010694928
data_agm010694928
_cell_length_a     5.29895
_cell_length_b     8.27776
_cell_length_c     8.40408
_cell_angle_alpha  112.21326
_cell_angle_beta   106.06930
_cell_angle_gamma  94.94049
_cell_volume       320.30984
_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
  Dy1 Dy 0.18944 0.72725 0.01743 1.00000
  Dy2 Dy 0.81056 0.27275 0.98257 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  S1 S 0.87041 0.72740 0.28950 1.00000
  S2 S 0.12959 0.27260 0.71050 1.00000
  S3 S 0.60502 0.79362 0.77287 1.00000
  S4 S 0.39498 0.20638 0.22713 1.00000
  O1 O 0.83464 0.70176 0.78264 1.00000
  O2 O 0.16536 0.29824 0.21736 1.00000
  O3 O 0.49325 0.78999 0.58969 1.00000
  O4 O 0.50675 0.21001 0.41031 1.00000
  O5 O 0.39625 0.69861 0.81250 1.00000
  O6 O 0.60375 0.30139 0.18750 1.00000
  O7 O 0.70249 0.98110 0.91425 1.00000
  O8 O 0.29751 0.01890 0.08575 1.00000
  O9 O 0.84530 0.58026 0.09684 1.00000
  O10 O 0.15470 0.41974 0.90316 1.00000
  O11 O 0.60720 0.79719 0.25346 1.00000
  O12 O 0.39280 0.20281 0.74654 1.00000
  O13 O 0.09229 0.87266 0.30021 1.00000
  O14 O 0.90771 0.12734 0.69979 1.00000

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