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Sr3CuPd8

Alexandria ALEX

Alex-ID: agm005999823 · Space group: R3m (#160)

Basic Information

Formula
Sr3CuPd8
Alex-ID
agm005999823
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
239.72
ų
Cell a
5.5486
Å
Cell b
5.5486
Å
Cell c
9.5449
Å
α angle
73.10
°
β angle
73.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CuPd8
Sr
3.00 · 25.0%
Cu
1.00 · 8.3%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0748
eV/atom
Formation energy
-0.4348
eV/atom
Corrected total energy
-55.9889
eV
Raw total energy
-55.9889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Sr3Cu2Pd7 SrPd3

Computed at

2023-09-08 00:44:11.856314

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: agm005999823).

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 agm005999823
data_agm005999823
_cell_length_a     5.54856
_cell_length_b     5.54856
_cell_length_c     9.54487
_cell_angle_alpha  73.10273
_cell_angle_beta   73.10273
_cell_angle_gamma  60.00000
_cell_volume       239.72364
_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 0.62220 0.62220 0.13340 1.00000
  Sr2 Sr 0.01114 0.01114 0.96657 1.00000
  Sr3 Sr 0.49204 0.49204 0.52387 1.00000
  Cu1 Cu 0.14430 0.14430 0.56709 1.00000
  Pd1 Pd 0.56123 0.06112 0.81642 1.00000
  Pd2 Pd 0.05904 0.55891 0.32301 1.00000
  Pd3 Pd 0.56123 0.56123 0.81642 1.00000
  Pd4 Pd 0.05904 0.05904 0.32301 1.00000
  Pd5 Pd 0.80950 0.80950 0.57150 1.00000
  Pd6 Pd 0.31025 0.31025 0.06926 1.00000
  Pd7 Pd 0.06112 0.56123 0.81642 1.00000
  Pd8 Pd 0.55891 0.05904 0.32301 1.00000
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