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Ir3Ru3Pt2

Alexandria ALEX

Alex-ID: agm009870536 · Space group: Pmmm (#47)

Basic Information

Formula
Ir3Ru3Pt2
Alex-ID
agm009870536
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
116.11
ų
Cell a
3.8616
Å
Cell b
3.8683
Å
Cell c
7.7731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Ru3Pt2
Ir
3.00 · 37.5%
Ru
3.00 · 37.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
0.0483
eV/atom
Corrected total energy
-66.2002
eV
Raw total energy
-66.2002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

IrRu Pt

Computed at

2024-07-13 07:38:31.847217

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: agm009870536).

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 agm009870536
data_agm009870536
_cell_length_a     3.86163
_cell_length_b     3.86828
_cell_length_c     7.77311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.11357
_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 0.50000 0.50000 0.25155 1.00000
  Ir2 Ir 0.50000 0.50000 0.74845 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.25215 1.00000
  Pt2 Pt 0.00000 0.00000 0.74785 1.00000
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