Navigation

HEAS Data Platform · Materials Science Database

Sr(In2Pd3)2

Alexandria ALEX

Alex-ID: agm003662495 · Space group: I-42m (#121)

Basic Information

Formula
Sr(In2Pd3)2
Alex-ID
agm003662495
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
240.67
ų
Cell a
7.0441
Å
Cell b
7.0441
Å
Cell c
7.0441
Å
α angle
87.17
°
β angle
121.65
°
γ angle
121.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(In2Pd3)2
Sr
1.00 · 9.1%
In
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
-0.3603
eV/atom
Corrected total energy
-47.8886
eV
Raw total energy
-47.8885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0884
eV
DOS at Fermi level
5.0148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

InPd SrIn2Pd3 In3Pd5

Computed at

2022-04-08 13:31:24.411315

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: agm003662495).

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 agm003662495
data_agm003662495
_cell_length_a     7.04407
_cell_length_b     7.04407
_cell_length_c     7.04407
_cell_angle_alpha  87.16975
_cell_angle_beta   121.64728
_cell_angle_gamma  121.64728
_cell_volume       240.67405
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.10715 0.52334 1.00000
  In2 In 0.58381 0.47666 0.47666 1.00000
  In3 In 0.00000 0.52334 0.10715 1.00000
  In4 In 0.41619 0.89285 0.89285 1.00000
  Pd1 Pd 0.00000 0.75025 0.43128 1.00000
  Pd2 Pd 0.00000 0.43128 0.75025 1.00000
  Pd3 Pd 0.68103 0.24975 0.24975 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.31897 0.56872 0.56872 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
Get direct link