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Sr6PdAu3

Alexandria ALEX

Alex-ID: agm005990865 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sr6PdAu3
Alex-ID
agm005990865
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
694.22
ų
Cell a
4.4691
Å
Cell b
11.8129
Å
Cell c
14.1026
Å
α angle
111.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6PdAu3
Sr
12.00 · 60.0%
Pd
2.00 · 10.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.5806
eV/atom
Corrected total energy
-61.9364
eV
Raw total energy
-61.9364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
12.7634
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_1186_spg11

Decomposition

Sr3Au2 Sr3Pd2

Computed at

2023-09-22 04:59:47

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: agm005990865).

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 agm005990865
data_agm005990865
_cell_length_a     4.46906
_cell_length_b     11.81287
_cell_length_c     14.10264
_cell_angle_alpha  111.18077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       694.21635
_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 0.75000 0.48025 0.61198 1.00000
  Sr2 Sr 0.25000 0.51975 0.38802 1.00000
  Sr3 Sr 0.75000 0.84884 0.10533 1.00000
  Sr4 Sr 0.25000 0.15116 0.89467 1.00000
  Sr5 Sr 0.75000 0.43124 0.09333 1.00000
  Sr6 Sr 0.25000 0.56876 0.90667 1.00000
  Sr7 Sr 0.75000 0.75482 0.32510 1.00000
  Sr8 Sr 0.25000 0.24518 0.67490 1.00000
  Sr9 Sr 0.75000 0.09909 0.42039 1.00000
  Sr10 Sr 0.25000 0.90091 0.57961 1.00000
  Sr11 Sr 0.75000 0.84178 0.79697 1.00000
  Sr12 Sr 0.25000 0.15822 0.20303 1.00000
  Pd1 Pd 0.75000 0.07951 0.71642 1.00000
  Pd2 Pd 0.25000 0.92049 0.28358 1.00000
  Au1 Au 0.75000 0.34725 0.84652 1.00000
  Au2 Au 0.25000 0.65275 0.15348 1.00000
  Au3 Au 0.75000 0.69453 0.53142 1.00000
  Au4 Au 0.25000 0.30547 0.46858 1.00000
  Au5 Au 0.75000 0.09205 0.03289 1.00000
  Au6 Au 0.25000 0.90795 0.96711 1.00000
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