Navigation

HEAS Data Platform · Materials Science Database

IrPt5

Alexandria ALEX

Alex-ID: agm005459906 · Space group: Amm2 (#38)

Basic Information

Formula
IrPt5
Alex-ID
agm005459906
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
93.59
ų
Cell a
7.3330
Å
Cell b
7.3330
Å
Cell c
4.7160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPt5
Ir
1.00 · 16.7%
Pt
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1451
eV/atom
Formation energy
0.1451
eV/atom
Corrected total energy
-38.4307
eV
Raw total energy
-38.4307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.8800
Total magnetisation
-0.0017
μB

Additional Information

Prototype ID

AB5_269_spg38

Decomposition

Pt Ir

Computed at

2023-03-21 07:30:00.016482

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: agm005459906).

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 agm005459906
data_agm005459906
_cell_length_a     7.33304
_cell_length_b     7.33304
_cell_length_c     4.71601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.34350
_cell_volume       93.58749
_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 0.00014 0.99986 0.00000 1.00000
  Pt1 Pt 0.22374 0.77626 0.50000 1.00000
  Pt2 Pt 0.33388 0.66612 0.00000 1.00000
  Pt3 Pt 0.55439 0.44561 0.50000 1.00000
  Pt4 Pt 0.66385 0.33615 0.00000 1.00000
  Pt5 Pt 0.89066 0.10934 0.50000 1.00000
Get direct link