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Pr2Dy2S2O5

Alexandria ALEX

Alex-ID: agm002364232 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Dy2S2O5
Alex-ID
agm002364232
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.00
ų
Cell a
4.1460
Å
Cell b
4.1460
Å
Cell c
13.4145
Å
α angle
98.91
°
β angle
98.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy2S2O5
Pr
2.00 · 18.2%
S
2.00 · 18.2%
O
5.00 · 45.5%
Dy
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2587
eV/atom
Formation energy
-3.2203
eV/atom
Corrected total energy
-87.2444
eV
Raw total energy
-82.4060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.6420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_6_spg139

Decomposition

Pr2SO6 Pr2SO2 Dy2SO2

Computed at

2019-02-25 11:44:47

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: agm002364232).

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 agm002364232
data_agm002364232
_cell_length_a     4.14605
_cell_length_b     4.14605
_cell_length_c     13.41447
_cell_angle_alpha  98.90670
_cell_angle_beta   98.90670
_cell_angle_gamma  90.00060
_cell_volume       224.99528
_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
  Pr1 Pr 0.34056 0.34056 0.68208 1.00000
  Pr2 Pr 0.65944 0.65944 0.31792 1.00000
  S1 S 0.23486 0.23486 0.46951 1.00000
  S2 S 0.76514 0.76514 0.53049 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.11502 0.61501 0.22923 1.00000
  O3 O 0.38499 0.88498 0.77077 1.00000
  O4 O 0.61501 0.11502 0.22923 1.00000
  O5 O 0.88498 0.38499 0.77077 1.00000
  Dy1 Dy 0.07881 0.07881 0.15698 1.00000
  Dy2 Dy 0.92119 0.92119 0.84302 1.00000
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