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Ir2Pd5Pt12

Alexandria ALEX

Alex-ID: agm005647738 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Pd5Pt12
Alex-ID
agm005647738
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.63
ų
Cell a
5.4906
Å
Cell b
6.8807
Å
Cell c
8.9380
Å
α angle
107.63
°
β angle
107.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Pd5Pt12
Ir
2.00 · 10.5%
Pd
5.00 · 26.3%
Pt
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
0.1477
eV/atom
Corrected total energy
-113.9363
eV
Raw total energy
-113.9363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
33.6502
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

PdPt4 Pd2Pt3 Ir

Computed at

2023-06-26 02:48:42.038446

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: agm005647738).

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 agm005647738
data_agm005647738
_cell_length_a     5.49058
_cell_length_b     6.88071
_cell_length_c     8.93799
_cell_angle_alpha  107.63372
_cell_angle_beta   107.88748
_cell_angle_gamma  90.00000
_cell_volume       304.63183
_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 0.75275 0.00000 0.00000 1.00000
  Ir2 Ir 0.24725 1.00000 1.00000 1.00000
  Pd1 Pd 0.75259 0.50710 0.50518 1.00000
  Pd2 Pd 0.65096 0.09204 0.30192 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.34904 0.90796 0.69808 1.00000
  Pd5 Pd 0.24741 0.49290 0.49482 1.00000
  Pt1 Pt 0.85741 0.92885 0.71482 1.00000
  Pt2 Pt 0.44591 0.79400 0.39442 1.00000
  Pt3 Pt 0.94851 0.79400 0.39442 1.00000
  Pt4 Pt 0.35796 0.38492 0.20608 1.00000
  Pt5 Pt 0.84812 0.38492 0.20608 1.00000
  Pt6 Pt 0.54706 0.70012 0.09412 1.00000
  Pt7 Pt 0.45294 0.29988 0.90588 1.00000
  Pt8 Pt 0.64204 0.61508 0.79392 1.00000
  Pt9 Pt 0.15188 0.61508 0.79392 1.00000
  Pt10 Pt 0.55409 0.20600 0.60558 1.00000
  Pt11 Pt 0.05149 0.20600 0.60558 1.00000
  Pt12 Pt 0.14259 0.07115 0.28518 1.00000
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