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Sr6In3Pd4PtPb

Alexandria ALEX

Alex-ID: agm010623635 · Space group: P-6m2 (#187)

Basic Information

Formula
Sr6In3Pd4PtPb
Alex-ID
agm010623635
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
423.61
ų
Cell a
10.3290
Å
Cell b
10.3290
Å
Cell c
4.5847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6In3Pd4PtPb
Sr
6.00 · 40.0%
In
3.00 · 20.0%
Pd
4.00 · 26.7%
Pt
1.00 · 6.7%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-0.6332
eV/atom
Corrected total energy
-58.5117
eV
Raw total energy
-58.5117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Sr3PtPb Sr3(PdPb)2 SrInPd Sr2InPt2 Sr2InPd2

Computed at

2025-03-09 07:31:46

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: agm010623635).

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 agm010623635
data_agm010623635
_cell_length_a     10.32901
_cell_length_b     10.32901
_cell_length_c     4.58475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       423.60719
_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 0.69623 0.84812 0.00000 1.00000
  Sr2 Sr 0.15188 0.84812 0.00000 1.00000
  Sr3 Sr 0.15188 0.30377 0.00000 1.00000
  Sr4 Sr 0.41940 0.20970 0.50000 1.00000
  Sr5 Sr 0.79030 0.20970 0.50000 1.00000
  Sr6 Sr 0.79030 0.58060 0.50000 1.00000
  In1 In 0.13268 0.56634 0.50000 1.00000
  In2 In 0.43366 0.56634 0.50000 1.00000
  In3 In 0.43366 0.86732 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.00000 1.00000
  Pd2 Pd 0.97025 0.48512 0.00000 1.00000
  Pd3 Pd 0.51488 0.48512 0.00000 1.00000
  Pd4 Pd 0.51488 0.02975 0.00000 1.00000
  Pt1 Pt 0.66667 0.33333 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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