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Dy2Nb2S2O5

Alexandria ALEX

Alex-ID: agm002229554 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Dy2Nb2S2O5
Alex-ID
agm002229554
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
179.88
ų
Cell a
3.9306
Å
Cell b
3.9306
Å
Cell c
11.9698
Å
α angle
99.45
°
β angle
99.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Nb2S2O5
Nb
2.00 · 18.2%
S
2.00 · 18.2%
O
5.00 · 45.5%
Dy
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1746
eV/atom
Formation energy
-2.9461
eV/atom
Corrected total energy
-94.8004
eV
Raw total energy
-89.9620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
1.9119
Total magnetisation
1.4258
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

DyNbO4 Nb3S4 Nb3S5 Dy2SO2

Computed at

2023-03-26 13:11:41.287280

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: agm002229554).

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 agm002229554
data_agm002229554
_cell_length_a     3.93060
_cell_length_b     3.93060
_cell_length_c     11.96975
_cell_angle_alpha  99.44881
_cell_angle_beta   99.44881
_cell_angle_gamma  89.99973
_cell_volume       179.87559
_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
  Nb1 Nb 0.08262 0.08262 0.16517 1.00000
  Nb2 Nb 0.91738 0.91738 0.83483 1.00000
  S1 S 0.20657 0.20657 0.41308 1.00000
  S2 S 0.79343 0.79343 0.58692 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10687 0.60687 0.21367 1.00000
  O3 O 0.39313 0.89313 0.78633 1.00000
  O4 O 0.60687 0.10687 0.21367 1.00000
  O5 O 0.89313 0.39313 0.78633 1.00000
  Dy1 Dy 0.32917 0.32917 0.65841 1.00000
  Dy2 Dy 0.67083 0.67083 0.34159 1.00000
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