Navigation

HEAS Data Platform · Materials Science Database

Sr3DyNi2(WO6)2

Alexandria ALEX

Alex-ID: agm010795046 · Space group: P1 (#1)

Basic Information

Formula
Sr3DyNi2(WO6)2
Alex-ID
agm010795046
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
254.04
ų
Cell a
5.5741
Å
Cell b
5.7130
Å
Cell c
7.9790
Å
α angle
89.94
°
β angle
90.13
°
γ angle
88.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3DyNi2(WO6)2
Sr
3.00 · 15.0%
Dy
1.00 · 5.0%
Ni
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-2.5719
eV/atom
Corrected total energy
-158.0820
eV
Raw total energy
-136.6245
eV

Electronic Structure

Indirect band gap
2.0592
eV
Direct band gap
2.0631
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Dy2WO6 Sr2NiWO6 Ni

Computed at

2024-05-04 19:31:37.501769

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: agm010795046).

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 agm010795046
data_agm010795046
_cell_length_a     5.57407
_cell_length_b     5.71299
_cell_length_c     7.97900
_cell_angle_alpha  89.93824
_cell_angle_beta   90.12948
_cell_angle_gamma  88.89342
_cell_volume       254.04023
_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
  Sr1 Sr 0.99035 0.04039 0.74574 1.00000
  Sr2 Sr 0.50394 0.53119 0.74437 1.00000
  Sr3 Sr 0.00704 0.96363 0.25222 1.00000
  Dy1 Dy 0.49301 0.43746 0.25565 1.00000
  Ni1 Ni 0.99947 0.50036 0.49590 1.00000
  Ni2 Ni 0.49999 0.99714 0.00049 1.00000
  W1 W 0.99632 0.50344 0.00254 1.00000
  W2 W 0.50402 0.99519 0.49787 1.00000
  O1 O 0.22765 0.21057 0.46009 1.00000
  O2 O 0.72194 0.30230 0.97217 1.00000
  O3 O 0.78664 0.79846 0.52846 1.00000
  O4 O 0.28480 0.68736 0.05559 1.00000
  O5 O 0.70311 0.28983 0.52624 1.00000
  O6 O 0.21017 0.23422 0.04868 1.00000
  O7 O 0.31018 0.69787 0.44583 1.00000
  O8 O 0.80707 0.78562 0.96638 1.00000
  O9 O 0.06126 0.48783 0.76473 1.00000
  O10 O 0.56771 0.04285 0.24874 1.00000
  O11 O 0.89583 0.51717 0.24116 1.00000
  O12 O 0.42950 0.97712 0.74716 1.00000
Get direct link