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Sr3Cu7Pd2

Alexandria ALEX

Alex-ID: agm024250285 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Cu7Pd2
Alex-ID
agm024250285
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.19
ų
Cell a
9.3752
Å
Cell b
9.3752
Å
Cell c
9.3752
Å
α angle
33.22
°
β angle
33.22
°
γ angle
33.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cu7Pd2
Sr
3.00 · 25.0%
Cu
7.00 · 58.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.1026
eV/atom
Corrected total energy
-45.8051
eV
Raw total energy
-45.8051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Sr3Pd2 Cu

Computed at

2025-05-16 03:03:29

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: agm024250285).

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 agm024250285
data_agm024250285
_cell_length_a     9.37523
_cell_length_b     9.37523
_cell_length_c     9.37523
_cell_angle_alpha  33.22033
_cell_angle_beta   33.22033
_cell_angle_gamma  33.22033
_cell_volume       220.18573
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.14007 0.14007 0.14007 1.00000
  Sr3 Sr 0.85993 0.85993 0.85993 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08692 0.57902 0.57902 1.00000
  Cu3 Cu 0.57902 0.57902 0.08692 1.00000
  Cu4 Cu 0.57902 0.08692 0.57902 1.00000
  Cu5 Cu 0.91308 0.42098 0.42098 1.00000
  Cu6 Cu 0.42098 0.91308 0.42098 1.00000
  Cu7 Cu 0.42098 0.42098 0.91308 1.00000
  Pd1 Pd 0.33173 0.33173 0.33173 1.00000
  Pd2 Pd 0.66827 0.66827 0.66827 1.00000
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