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Sr2CuPdO6

Alexandria ALEX

Alex-ID: agm004965697 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2CuPdO6
Alex-ID
agm004965697
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
258.77
ų
Cell a
5.5907
Å
Cell b
5.5907
Å
Cell c
10.0899
Å
α angle
73.92
°
β angle
73.92
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CuPdO6
Sr
4.00 · 20.0%
Cu
2.00 · 10.0%
Pd
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-1.7338
eV/atom
Corrected total energy
-119.6389
eV
Raw total energy
-111.2114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.4438
Total magnetisation
0.2162
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

SrO4 SrPdO3 Sr4PdO6 Sr(CuO2)2

Computed at

2022-07-29 19:16:21.230931

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: agm004965697).

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 agm004965697
data_agm004965697
_cell_length_a     5.59074
_cell_length_b     5.59074
_cell_length_c     10.08991
_cell_angle_alpha  73.91602
_cell_angle_beta   73.91602
_cell_angle_gamma  60.00000
_cell_volume       258.76899
_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 0.87632 0.87632 0.37104 1.00000
  Sr2 Sr 0.12368 0.12368 0.62896 1.00000
  Sr3 Sr 0.71085 0.71085 0.86744 1.00000
  Sr4 Sr 0.28915 0.28915 0.13256 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.58985 0.58985 0.23045 1.00000
  Pd2 Pd 0.41015 0.41015 0.76955 1.00000
  O1 O 0.85852 0.38321 0.37506 1.00000
  O2 O 0.38321 0.85852 0.37506 1.00000
  O3 O 0.38321 0.38321 0.37506 1.00000
  O4 O 0.14148 0.61679 0.62494 1.00000
  O5 O 0.61679 0.14148 0.62494 1.00000
  O6 O 0.61679 0.61679 0.62494 1.00000
  O7 O 0.72750 0.20043 0.87164 1.00000
  O8 O 0.20043 0.72750 0.87164 1.00000
  O9 O 0.20043 0.20043 0.87164 1.00000
  O10 O 0.27250 0.79957 0.12836 1.00000
  O11 O 0.79957 0.27250 0.12836 1.00000
  O12 O 0.79957 0.79957 0.12836 1.00000
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