Navigation

HEAS Data Platform · Materials Science Database

Sc4IrPd3

Alexandria ALEX

Alex-ID: agm045268491 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc4IrPd3
Alex-ID
agm045268491
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.38
ų
Cell a
8.0529
Å
Cell b
8.0529
Å
Cell c
8.0529
Å
α angle
33.59
°
β angle
33.59
°
γ angle
33.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4IrPd3
Sc
4.00 · 50.0%
Ir
1.00 · 12.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.9490
eV/atom
Corrected total energy
-57.3577
eV
Raw total energy
-57.3577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1304_spg166

Decomposition

Sc6IrPd5 Sc8Ir3Pd5

Computed at

2024-09-13 12:37:23.769258

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: agm045268491).

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 agm045268491
data_agm045268491
_cell_length_a     8.05291
_cell_length_b     8.05291
_cell_length_c     8.05291
_cell_angle_alpha  33.58921
_cell_angle_beta   33.58921
_cell_angle_gamma  33.58921
_cell_volume       142.37824
_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
  Sc1 Sc 0.37728 0.37728 0.37728 1.00000
  Sc2 Sc 0.87297 0.87297 0.87297 1.00000
  Sc3 Sc 0.12703 0.12703 0.12703 1.00000
  Sc4 Sc 0.62272 0.62272 0.62272 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.74900 0.74900 0.74900 1.00000
  Pd2 Pd 0.25100 0.25100 0.25100 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link