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SrIn3Pd

Alexandria ALEX

Alex-ID: agm002189555 · Space group: I4mm (#107)

Basic Information

Formula
SrIn3Pd
Alex-ID
agm002189555
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
131.82
ų
Cell a
4.6442
Å
Cell b
4.6442
Å
Cell c
6.9278
Å
α angle
109.45
°
β angle
109.45
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrIn3Pd
Sr
1.00 · 20.0%
Pd
1.00 · 20.0%
In
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.4645
eV/atom
Corrected total energy
-17.5136
eV
Raw total energy
-17.5136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

SrIn2Pd SrIn4Pd

Computed at

2018-05-26 05:20:17

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: agm002189555).

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 agm002189555
data_agm002189555
_cell_length_a     4.64418
_cell_length_b     4.64418
_cell_length_c     6.92777
_cell_angle_alpha  109.45378
_cell_angle_beta   109.45378
_cell_angle_gamma  89.95716
_cell_volume       131.82327
_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 0.01281 0.01281 0.02585 1.00000
  Pd1 Pd 0.62724 0.62724 0.25315 1.00000
  In1 In 0.40802 0.40802 0.81685 1.00000
  In2 In 0.74674 0.24618 0.49307 1.00000
  In3 In 0.24618 0.74674 0.49307 1.00000
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