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Sr4IrPd2

Alexandria ALEX

Alex-ID: agm096406002 · Space group: P2/m (#10)

Basic Information

Formula
Sr4IrPd2
Alex-ID
agm096406002
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
222.68
ų
Cell a
5.7152
Å
Cell b
4.8104
Å
Cell c
8.1006
Å
α angle
90.00
°
β angle
90.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4IrPd2
Sr
4.00 · 57.1%
Ir
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.3283
eV/atom
Corrected total energy
-28.3028
eV
Raw total energy
-28.3028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Sr3Pd2 SrIr

Computed at

2025-04-11 12:47:20

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: agm096406002).

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 agm096406002
data_agm096406002
_cell_length_a     5.71522
_cell_length_b     4.81039
_cell_length_c     8.10062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.81679
_cell_angle_gamma  90.00000
_cell_volume       222.68322
_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 0.23605 0.50000 0.33807 1.00000
  Sr2 Sr 0.25580 0.00000 0.82671 1.00000
  Sr3 Sr 0.74420 0.00000 0.17329 1.00000
  Sr4 Sr 0.76395 0.50000 0.66193 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
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