Dy2Cu(S2O7)2

Alexandria ALEX

Alex-ID: agm010688747 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Dy2Cu(S2O7)2

Alex-ID

agm010688747

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

303.39

Å³

Cell a

5.1868

Cell b

7.7648

Cell c

7.6952

α angle

100.70

β angle

93.69

γ angle

92.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy2Cu(S2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0750

eV/atom

Formation energy

-2.4345

eV/atom

Corrected total energy

-150.4159

Raw total energy

-137.9299

Electronic Structure

Indirect band gap

0.8215

Direct band gap

0.9289

DOS at Fermi level

-0.1422

Total magnetisation

0.9403

μB

Additional Information

Prototype ID

AB2C4D14_61_spg2

Decomposition

CuSO4 Dy2(SO4)3 CuS

Computed at

2025-02-02 14:42:52

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: agm010688747).

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 agm010688747
data_agm010688747
_cell_length_a     5.18676
_cell_length_b     7.76479
_cell_length_c     7.69516
_cell_angle_alpha  100.70053
_cell_angle_beta   93.69379
_cell_angle_gamma  92.55062
_cell_volume       303.38955
_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 0.88512 0.00053 0.25409 1.00000
  Dy2 Dy 0.11488 0.99947 0.74591 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  S1 S 0.30673 0.73812 0.32982 1.00000
  S2 S 0.69327 0.26188 0.67018 1.00000
  S3 S 0.33362 0.24617 0.18099 1.00000
  S4 S 0.66638 0.75383 0.81901 1.00000
  O1 O 0.18181 0.25830 0.33860 1.00000
  O2 O 0.81819 0.74170 0.66140 1.00000
  O3 O 0.31232 0.40233 0.09494 1.00000
  O4 O 0.68768 0.59767 0.90506 1.00000
  O5 O 0.61140 0.22615 0.22172 1.00000
  O6 O 0.38860 0.77385 0.77828 1.00000
  O7 O 0.21593 0.08298 0.05621 1.00000
  O8 O 0.78407 0.91702 0.94379 1.00000
  O9 O 0.18762 0.89967 0.44701 1.00000
  O10 O 0.81238 0.10033 0.55299 1.00000
  O11 O 0.54631 0.81655 0.26589 1.00000
  O12 O 0.45369 0.18345 0.73411 1.00000
  O13 O 0.09237 0.72147 0.16631 1.00000
  O14 O 0.90763 0.27853 0.83369 1.00000

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