Navigation

HEAS Data Platform · Materials Science Database

Sr2InPd6

Alexandria ALEX

Alex-ID: agm005753628 · Space group: C2/m (#12)

Basic Information

Formula
Sr2InPd6
Alex-ID
agm005753628
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.30
ų
Cell a
5.9256
Å
Cell b
5.8847
Å
Cell c
6.4138
Å
α angle
77.74
°
β angle
90.00
°
γ angle
120.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2InPd6
Sr
2.00 · 22.2%
In
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.5202
eV/atom
Corrected total energy
-41.9879
eV
Raw total energy
-41.9879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

SrInPd4 SrPd2

Computed at

2023-07-09 15:02:10.682464

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: agm005753628).

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 agm005753628
data_agm005753628
_cell_length_a     5.92558
_cell_length_b     5.88466
_cell_length_c     6.41382
_cell_angle_alpha  77.73548
_cell_angle_beta   90.00000
_cell_angle_gamma  120.23028
_cell_volume       187.30443
_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 0.64013 0.28025 0.17274 1.00000
  Sr2 Sr 0.35987 0.71975 0.82726 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.87504 0.27802 0.67567 1.00000
  Pd2 Pd 0.88207 0.76415 0.67136 1.00000
  Pd3 Pd 0.40298 0.27802 0.67567 1.00000
  Pd4 Pd 0.12496 0.72198 0.32433 1.00000
  Pd5 Pd 0.11793 0.23585 0.32864 1.00000
  Pd6 Pd 0.59702 0.72198 0.32433 1.00000
Get direct link