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Ir2Pt2Au3

Alexandria ALEX

Alex-ID: agm010084577 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Pt2Au3
Alex-ID
agm010084577
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.42
ų
Cell a
4.8879
Å
Cell b
4.8879
Å
Cell c
6.5253
Å
α angle
82.97
°
β angle
82.97
°
γ angle
47.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Pt2Au3
Ir
2.00 · 28.6%
Pt
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2095
eV/atom
Formation energy
0.2063
eV/atom
Corrected total energy
-38.2863
eV
Raw total energy
-38.2863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1647_spg12

Decomposition

PtAu6 Ir Pt

Computed at

2024-07-10 03:52:41.818643

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: agm010084577).

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 agm010084577
data_agm010084577
_cell_length_a     4.88787
_cell_length_b     4.88787
_cell_length_c     6.52534
_cell_angle_alpha  82.97270
_cell_angle_beta   82.97270
_cell_angle_gamma  47.78424
_cell_volume       114.42352
_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 0.14173 0.14173 0.55332 1.00000
  Ir2 Ir 0.85827 0.85827 0.44668 1.00000
  Pt1 Pt 0.42719 0.42719 0.69986 1.00000
  Pt2 Pt 0.57281 0.57281 0.30014 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.71036 0.71036 0.85295 1.00000
  Au3 Au 0.28964 0.28964 0.14705 1.00000
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