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Sr4Pd(WO6)2

Alexandria ALEX

Alex-ID: agm010686133 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr4Pd(WO6)2
Alex-ID
agm010686133
Elements
4
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
252.27
ų
Cell a
9.7222
Å
Cell b
9.7222
Å
Cell c
9.7222
Å
α angle
33.72
°
β angle
33.72
°
γ angle
33.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Pd(WO6)2
Sr
4.00 · 21.1%
Pd
1.00 · 5.3%
W
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-2.5284
eV/atom
Corrected total energy
-145.3956
eV
Raw total energy
-128.2662
eV

Electronic Structure

Indirect band gap
1.5070
eV
Direct band gap
1.5691
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D12_108_spg166

Decomposition

Sr2Pd3O8 Sr7W4O19 SrWO4

Computed at

2024-04-08 08:40:39

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: agm010686133).

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 agm010686133
data_agm010686133
_cell_length_a     9.72217
_cell_length_b     9.72217
_cell_length_c     9.72217
_cell_angle_alpha  33.71649
_cell_angle_beta   33.71649
_cell_angle_gamma  33.71649
_cell_volume       252.26918
_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 0.13667 0.13667 0.13667 1.00000
  Sr2 Sr 0.86333 0.86333 0.86333 1.00000
  Sr3 Sr 0.28989 0.28989 0.28989 1.00000
  Sr4 Sr 0.71011 0.71011 0.71011 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  W1 W 0.42084 0.42084 0.42084 1.00000
  W2 W 0.57916 0.57916 0.57916 1.00000
  O1 O 0.62014 0.62014 0.12512 1.00000
  O2 O 0.12512 0.62014 0.62014 1.00000
  O3 O 0.62014 0.12512 0.62014 1.00000
  O4 O 0.37986 0.37986 0.87488 1.00000
  O5 O 0.87488 0.37986 0.37986 1.00000
  O6 O 0.37986 0.87488 0.37986 1.00000
  O7 O 0.78827 0.78827 0.30078 1.00000
  O8 O 0.30078 0.78827 0.78827 1.00000
  O9 O 0.78827 0.30078 0.78827 1.00000
  O10 O 0.21173 0.21173 0.69922 1.00000
  O11 O 0.69922 0.21173 0.21173 1.00000
  O12 O 0.21173 0.69922 0.21173 1.00000
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