Navigation

HEAS Data Platform · Materials Science Database

Sr3Pd2

Alexandria ALEX

Alex-ID: agm010165472 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sr3Pd2
Alex-ID
agm010165472
Elements
2
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
641.20
ų
Cell a
4.4129
Å
Cell b
8.5058
Å
Cell c
17.0826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Pd2
Sr
12.00 · 60.0%
Pd
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.4872
eV/atom
Corrected total energy
-71.5598
eV
Raw total energy
-71.5598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0854
eV
DOS at Fermi level
9.3030
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_175_spg62

Decomposition

Sr3Pd2

Computed at

2024-05-05 18:18:40.678170

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: agm010165472).

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 agm010165472
data_agm010165472
_cell_length_a     4.41290
_cell_length_b     8.50583
_cell_length_c     17.08262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       641.20338
_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 0.25000 0.48471 0.89663 1.00000
  Sr2 Sr 0.25000 0.98471 0.60337 1.00000
  Sr3 Sr 0.75000 0.51529 0.10337 1.00000
  Sr4 Sr 0.75000 0.01529 0.39663 1.00000
  Sr5 Sr 0.25000 0.33638 0.28161 1.00000
  Sr6 Sr 0.25000 0.83638 0.21839 1.00000
  Sr7 Sr 0.75000 0.66362 0.71839 1.00000
  Sr8 Sr 0.75000 0.16362 0.78161 1.00000
  Sr9 Sr 0.25000 0.13023 0.06411 1.00000
  Sr10 Sr 0.25000 0.63023 0.43589 1.00000
  Sr11 Sr 0.75000 0.86977 0.93589 1.00000
  Sr12 Sr 0.75000 0.36977 0.56411 1.00000
  Pd1 Pd 0.25000 0.73630 0.04093 1.00000
  Pd2 Pd 0.25000 0.23630 0.45907 1.00000
  Pd3 Pd 0.75000 0.26370 0.95907 1.00000
  Pd4 Pd 0.75000 0.76370 0.54093 1.00000
  Pd5 Pd 0.25000 0.37243 0.70333 1.00000
  Pd6 Pd 0.25000 0.87243 0.79667 1.00000
  Pd7 Pd 0.75000 0.62757 0.29667 1.00000
  Pd8 Pd 0.75000 0.12757 0.20333 1.00000
Get direct link