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Ir2Pt

Alexandria ALEX

Alex-ID: agm006211348 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Ir2Pt
Alex-ID
agm006211348
Elements
2
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
386.28
ų
Cell a
5.1778
Å
Cell b
5.1778
Å
Cell c
16.6370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Pt
Ir
16.00 · 66.7%
Pt
8.00 · 33.3%

Energy & Stability

Energy above hull
0.5641
eV/atom
Formation energy
0.5641
eV/atom
Corrected total energy
-176.9419
eV
Raw total energy
-176.9419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
49.1274
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2_55_spg194

Decomposition

Pt Ir

Computed at

2023-11-15 15:42:03.776792

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: agm006211348).

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 agm006211348
data_agm006211348
_cell_length_a     5.17783
_cell_length_b     5.17783
_cell_length_c     16.63700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       386.27921
_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 0.66667 0.33333 0.12912 1.00000
  Ir2 Ir 0.33333 0.66667 0.87088 1.00000
  Ir3 Ir 0.33333 0.66667 0.62912 1.00000
  Ir4 Ir 0.66667 0.33333 0.37088 1.00000
  Ir5 Ir 0.00000 0.50000 0.00000 1.00000
  Ir6 Ir 0.50000 0.50000 0.00000 1.00000
  Ir7 Ir 0.50000 0.00000 0.00000 1.00000
  Ir8 Ir 0.00000 0.50000 0.50000 1.00000
  Ir9 Ir 0.50000 0.50000 0.50000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
  Ir11 Ir 0.32282 0.16141 0.25000 1.00000
  Ir12 Ir 0.83859 0.16141 0.25000 1.00000
  Ir13 Ir 0.83859 0.67718 0.25000 1.00000
  Ir14 Ir 0.67718 0.83859 0.75000 1.00000
  Ir15 Ir 0.16141 0.83859 0.75000 1.00000
  Ir16 Ir 0.16141 0.32282 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.08720 1.00000
  Pt2 Pt 0.00000 0.00000 0.91280 1.00000
  Pt3 Pt 0.00000 0.00000 0.58720 1.00000
  Pt4 Pt 0.00000 0.00000 0.41280 1.00000
  Pt5 Pt 0.66667 0.33333 0.85523 1.00000
  Pt6 Pt 0.33333 0.66667 0.14477 1.00000
  Pt7 Pt 0.33333 0.66667 0.35523 1.00000
  Pt8 Pt 0.66667 0.33333 0.64477 1.00000
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