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Sr4In13Pd9

Alexandria ALEX

Alex-ID: agm008603015 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Sr4In13Pd9
Alex-ID
agm008603015
Elements
3
Sites
26
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
605.07
ų
Cell a
12.5344
Å
Cell b
12.5344
Å
Cell c
4.4470
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4In13Pd9
Sr
4.00 · 15.4%
In
13.00 · 50.0%
Pd
9.00 · 34.6%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.5450
eV/atom
Corrected total energy
-103.6697
eV
Raw total energy
-103.6697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B9C13_2_spg187

Decomposition

SrIn2Pd InPd

Computed at

2025-02-13 09:30:51

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: agm008603015).

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 agm008603015
data_agm008603015
_cell_length_a     12.53441
_cell_length_b     12.53441
_cell_length_c     4.44697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       605.06587
_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 0.53848 0.46152 0.50000 1.00000
  Sr2 Sr 0.92304 0.46152 0.50000 1.00000
  Sr3 Sr 0.53848 0.07696 0.50000 1.00000
  Sr4 Sr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.28743 0.95847 0.00000 1.00000
  In2 In 0.04153 0.32895 0.00000 1.00000
  In3 In 0.28743 0.32895 0.00000 1.00000
  In4 In 0.67105 0.71257 0.00000 1.00000
  In5 In 0.49960 0.74980 0.50000 1.00000
  In6 In 0.25020 0.50040 0.50000 1.00000
  In7 In 0.04153 0.71257 0.00000 1.00000
  In8 In 0.86533 0.73066 0.50000 1.00000
  In9 In 0.25020 0.74980 0.50000 1.00000
  In10 In 0.67105 0.95847 0.00000 1.00000
  In11 In 0.86533 0.13467 0.50000 1.00000
  In12 In 0.26934 0.13467 0.50000 1.00000
  In13 In 0.66667 0.33333 0.00000 1.00000
  Pd1 Pd 0.78909 0.21091 0.00000 1.00000
  Pd2 Pd 0.17572 0.58786 0.00000 1.00000
  Pd3 Pd 0.78909 0.57818 0.00000 1.00000
  Pd4 Pd 0.41214 0.82428 0.00000 1.00000
  Pd5 Pd 0.41214 0.58786 0.00000 1.00000
  Pd6 Pd 0.12200 0.24399 0.50000 1.00000
  Pd7 Pd 0.42182 0.21091 0.00000 1.00000
  Pd8 Pd 0.12200 0.87800 0.50000 1.00000
  Pd9 Pd 0.75601 0.87800 0.50000 1.00000
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