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Sr6Pd2Au

Alexandria ALEX

Alex-ID: agm005641001 · Space group: P-31m (#162)

Basic Information

Formula
Sr6Pd2Au
Alex-ID
agm005641001
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
359.46
ų
Cell a
7.2304
Å
Cell b
7.5766
Å
Cell c
7.5766
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Pd2Au
Sr
6.00 · 66.7%
Pd
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.4794
eV/atom
Corrected total energy
-28.1151
eV
Raw total energy
-28.1151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4_spg162

Decomposition

Sr3Au2 Sr3Pd2 Sr7Pd3

Computed at

2023-07-09 15:05:06.032528

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: agm005641001).

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 agm005641001
data_agm005641001
_cell_length_a     7.23043
_cell_length_b     7.57660
_cell_length_c     7.57660
_cell_angle_alpha  119.99960
_cell_angle_beta   90.00016
_cell_angle_gamma  90.00016
_cell_volume       359.45600
_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 0.74037 0.66269 0.66269 1.00000
  Sr2 Sr 0.25963 0.66268 1.00000 1.00000
  Sr3 Sr 0.25963 1.00000 0.66268 1.00000
  Sr4 Sr 0.74037 0.33732 0.00000 1.00000
  Sr5 Sr 0.25963 0.33731 0.33731 1.00000
  Sr6 Sr 0.74037 0.00000 0.33732 1.00000
  Pd1 Pd 0.50000 0.66667 0.33333 1.00000
  Pd2 Pd 0.50000 0.33333 0.66667 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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