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IrPt2

Alexandria ALEX

Alex-ID: agm005451629 · Space group: C2/m (#12)

Basic Information

Formula
IrPt2
Alex-ID
agm005451629
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.33
ų
Cell a
5.4434
Å
Cell b
5.4434
Å
Cell c
6.6448
Å
α angle
73.53
°
β angle
73.53
°
γ angle
29.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrPt2
Ir
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1601
eV/atom
Formation energy
0.1601
eV/atom
Corrected total energy
-41.1133
eV
Raw total energy
-41.1133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
11.6595
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2_2010_spg12

Decomposition

Pt Ir

Computed at

2023-03-21 07:26:00.546125

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: agm005451629).

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 agm005451629
data_agm005451629
_cell_length_a     5.44335
_cell_length_b     5.44335
_cell_length_c     6.64482
_cell_angle_alpha  73.52868
_cell_angle_beta   73.52868
_cell_angle_gamma  29.37473
_cell_volume       92.33487
_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 0.97408 0.97408 0.80796 1.00000
  Ir2 Ir 0.02592 0.02592 0.19204 1.00000
  Pt1 Pt 0.36415 0.36415 0.52954 1.00000
  Pt2 Pt 0.69105 0.69105 0.86449 1.00000
  Pt3 Pt 0.30895 0.30895 0.13551 1.00000
  Pt4 Pt 0.63585 0.63585 0.47046 1.00000
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