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Sr2CuPd3

Alexandria ALEX

Alex-ID: agm031867640 · Space group: R-3m (#166)

Basic Information

Formula
Sr2CuPd3
Alex-ID
agm031867640
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.71
ų
Cell a
5.4561
Å
Cell b
5.4561
Å
Cell c
5.4561
Å
α angle
63.09
°
β angle
63.09
°
γ angle
63.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CuPd3
Sr
2.00 · 33.3%
Cu
1.00 · 16.7%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.5147
eV/atom
Corrected total energy
-26.2059
eV
Raw total energy
-26.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sr2Pd3 Cu

Computed at

2025-04-15 05:15:09

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: agm031867640).

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 agm031867640
data_agm031867640
_cell_length_a     5.45610
_cell_length_b     5.45610
_cell_length_c     5.45610
_cell_angle_alpha  63.08607
_cell_angle_beta   63.08607
_cell_angle_gamma  63.08608
_cell_volume       122.71362
_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 0.37314 0.37314 0.37314 1.00000
  Sr2 Sr 0.62686 0.62686 0.62686 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
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