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IrPd2Pt3

Alexandria ALEX

Alex-ID: agm005695641 · Space group: C2/m (#12)

Basic Information

Formula
IrPd2Pt3
Alex-ID
agm005695641
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.74
ų
Cell a
4.8284
Å
Cell b
4.8267
Å
Cell c
9.2434
Å
α angle
85.05
°
β angle
80.07
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPd2Pt3
Ir
2.00 · 16.7%
Pd
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
0.0376
eV/atom
Corrected total energy
-74.5707
eV
Raw total energy
-74.5707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
22.2439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1050_spg12

Decomposition

Pd2Pt3 Ir

Computed at

2023-08-24 03:01:29.075292

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: agm005695641).

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 agm005695641
data_agm005695641
_cell_length_a     4.82844
_cell_length_b     4.82672
_cell_length_c     9.24342
_cell_angle_alpha  85.05065
_cell_angle_beta   80.06748
_cell_angle_gamma  59.98816
_cell_volume       183.74333
_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
  Ir1 Ir 0.66621 0.66758 1.00000 1.00000
  Ir2 Ir 0.33379 0.33242 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.16551 0.66899 0.50000 1.00000
  Pd4 Pd 0.83449 0.33101 0.50000 1.00000
  Pt1 Pt 0.41810 0.66426 0.75285 1.00000
  Pt2 Pt 0.25289 0.00000 0.24783 1.00000
  Pt3 Pt 0.58190 0.33574 0.24715 1.00000
  Pt4 Pt 0.91764 0.66426 0.24715 1.00000
  Pt5 Pt 0.08236 0.33574 0.75285 1.00000
  Pt6 Pt 0.74711 1.00000 0.75217 1.00000
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