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IrPt

Alexandria ALEX

Alex-ID: agm005495541 · Space group: P6_3/mmc (#194)

Basic Information

Formula
IrPt
Alex-ID
agm005495541
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
131.44
ų
Cell a
4.3236
Å
Cell b
4.3236
Å
Cell c
8.1192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPt
Ir
4.00 · 50.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3602
eV/atom
Formation energy
0.3602
eV/atom
Corrected total energy
-56.9146
eV
Raw total energy
-56.9146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
11.8908
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

Pt Ir

Computed at

2023-03-18 23:33:21.495616

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: agm005495541).

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 agm005495541
data_agm005495541
_cell_length_a     4.32356
_cell_length_b     4.32356
_cell_length_c     8.11916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       131.43893
_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 0.00000 0.00000 0.75000 1.00000
  Ir2 Ir 0.00000 0.00000 0.25000 1.00000
  Ir3 Ir 0.33333 0.66667 0.25000 1.00000
  Ir4 Ir 0.66667 0.33333 0.75000 1.00000
  Pt1 Pt 0.33333 0.66667 0.91722 1.00000
  Pt2 Pt 0.66667 0.33333 0.41722 1.00000
  Pt3 Pt 0.66667 0.33333 0.08278 1.00000
  Pt4 Pt 0.33333 0.66667 0.58278 1.00000
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