Navigation

HEAS Data Platform · Materials Science Database

Ir2Pt5

Alexandria ALEX

Alex-ID: agm005532091 · Space group: C2/m (#12)

Basic Information

Formula
Ir2Pt5
Alex-ID
agm005532091
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.68
ų
Cell a
2.7630
Å
Cell b
4.7424
Å
Cell c
9.1171
Å
α angle
100.49
°
β angle
81.28
°
γ angle
73.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Pt5
Ir
2.00 · 28.6%
Pt
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
0.1182
eV/atom
Corrected total energy
-47.3351
eV
Raw total energy
-47.3351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
10.3841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_217_spg12

Decomposition

Pt Ir

Computed at

2023-05-29 16:18:17.329901

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: agm005532091).

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 agm005532091
data_agm005532091
_cell_length_a     2.76296
_cell_length_b     4.74241
_cell_length_c     9.11708
_cell_angle_alpha  100.48944
_cell_angle_beta   81.28457
_cell_angle_gamma  73.06397
_cell_volume       109.68205
_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 0.59789 0.24856 0.55567 1.00000
  Ir2 Ir 0.40211 0.75144 0.44433 1.00000
  Pt1 Pt 0.37512 0.39013 0.85963 1.00000
  Pt2 Pt 0.62488 0.60987 0.14037 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Pt4 Pt 0.75756 0.77602 0.70886 1.00000
  Pt5 Pt 0.24244 0.22398 0.29114 1.00000
Get direct link