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Ir2Pt

Alexandria ALEX

Alex-ID: agm005461448 · Space group: I4/mcm (#140)

Basic Information

Formula
Ir2Pt
Alex-ID
agm005461448
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
101.18
ų
Cell a
5.2977
Å
Cell b
5.2977
Å
Cell c
5.2977
Å
α angle
122.32
°
β angle
122.32
°
γ angle
86.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Pt
Ir
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4261
eV/atom
Formation energy
0.4261
eV/atom
Corrected total energy
-45.0632
eV
Raw total energy
-45.0632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
11.0763
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2_61_spg140

Decomposition

Pt Ir

Computed at

2023-03-21 07:12:17.438851

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: agm005461448).

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 agm005461448
data_agm005461448
_cell_length_a     5.29768
_cell_length_b     5.29768
_cell_length_c     5.29768
_cell_angle_alpha  122.32087
_cell_angle_beta   122.32087
_cell_angle_gamma  86.02504
_cell_volume       101.18031
_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 0.31862 0.81862 0.13723 1.00000
  Ir2 Ir 0.81862 0.68138 0.50000 1.00000
  Ir3 Ir 0.18138 0.31862 0.50000 1.00000
  Ir4 Ir 0.68138 0.18138 0.86277 1.00000
  Pt1 Pt 0.25000 0.25000 0.00000 1.00000
  Pt2 Pt 0.75000 0.75000 0.00000 1.00000
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