Navigation

HEAS Data Platform · Materials Science Database

Sr2Hf(PdO3)2

Alexandria ALEX

Alex-ID: agm004572201 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Hf(PdO3)2
Alex-ID
agm004572201
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.59
ų
Cell a
6.1575
Å
Cell b
6.1575
Å
Cell c
6.4723
Å
α angle
61.60
°
β angle
61.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hf(PdO3)2
Sr
2.00 · 18.2%
Hf
1.00 · 9.1%
Pd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4520
eV/atom
Formation energy
-2.1860
eV/atom
Corrected total energy
-77.5134
eV
Raw total energy
-73.2996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
8.7584
Total magnetisation
2.5997
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Sr2PdO3 SrPd3O4 SrHfO3

Computed at

2022-06-24 20:06:44.571493

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: agm004572201).

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 agm004572201
data_agm004572201
_cell_length_a     6.15752
_cell_length_b     6.15752
_cell_length_c     6.47229
_cell_angle_alpha  61.59613
_cell_angle_beta   61.59613
_cell_angle_gamma  60.00000
_cell_volume       177.59113
_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 0.78894 0.78894 0.63317 1.00000
  Sr2 Sr 0.21106 0.21106 0.36683 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.41003 0.41003 0.76991 1.00000
  Pd2 Pd 0.58997 0.58997 0.23009 1.00000
  O1 O 0.76884 0.76884 0.25624 1.00000
  O2 O 0.20607 0.76884 0.25624 1.00000
  O3 O 0.76884 0.20607 0.25624 1.00000
  O4 O 0.23116 0.79393 0.74376 1.00000
  O5 O 0.79393 0.23116 0.74376 1.00000
  O6 O 0.23116 0.23116 0.74376 1.00000
Get direct link