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Sr3Pd7Au2

Alexandria ALEX

Alex-ID: agm005620009 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Pd7Au2
Alex-ID
agm005620009
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.88
ų
Cell a
5.5870
Å
Cell b
5.5870
Å
Cell c
9.6508
Å
α angle
73.17
°
β angle
73.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pd7Au2
Sr
3.00 · 25.0%
Pd
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5746
eV/atom
Corrected total energy
-54.8686
eV
Raw total energy
-54.8686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1009
eV
DOS at Fermi level
5.9451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Sr3Pd7Au2

Computed at

2023-06-13 16:18:35.646816

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: agm005620009).

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 agm005620009
data_agm005620009
_cell_length_a     5.58696
_cell_length_b     5.58696
_cell_length_c     9.65076
_cell_angle_alpha  73.17454
_cell_angle_beta   73.17454
_cell_angle_gamma  60.00000
_cell_volume       245.87809
_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 0.86009 0.86009 0.41973 1.00000
  Sr3 Sr 0.13991 0.13991 0.58027 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.91684 0.41539 0.25238 1.00000
  Pd3 Pd 0.41539 0.91684 0.25238 1.00000
  Pd4 Pd 0.41539 0.41539 0.25238 1.00000
  Pd5 Pd 0.08316 0.58461 0.74762 1.00000
  Pd6 Pd 0.58461 0.58461 0.74762 1.00000
  Pd7 Pd 0.58461 0.08316 0.74762 1.00000
  Au1 Au 0.66707 0.66707 0.99880 1.00000
  Au2 Au 0.33293 0.33293 0.00120 1.00000
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