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Ir(PtO3)2

Alexandria ALEX

Alex-ID: agm005755735 · Space group: C2/m (#12)

Basic Information

Formula
Ir(PtO3)2
Alex-ID
agm005755735
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.09
ų
Cell a
3.1640
Å
Cell b
5.9728
Å
Cell c
6.7690
Å
α angle
98.02
°
β angle
103.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir(PtO3)2
Ir
1.00 · 11.1%
Pt
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.9340
eV/atom
Corrected total energy
-59.1925
eV
Raw total energy
-54.9788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0704
eV
DOS at Fermi level
4.2835
Total magnetisation
0.2541
μB

Additional Information

Prototype ID

AB2C6_1923_spg12

Decomposition

PtO2 IrO2

Computed at

2023-07-09 01:21:16.210891

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: agm005755735).

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 agm005755735
data_agm005755735
_cell_length_a     3.16396
_cell_length_b     5.97283
_cell_length_c     6.76901
_cell_angle_alpha  98.02275
_cell_angle_beta   103.51555
_cell_angle_gamma  90.00000
_cell_volume       123.08872
_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 0.50000 0.00000 0.00000 1.00000
  Pt1 Pt 0.83324 0.66654 0.66648 1.00000
  Pt2 Pt 0.16676 0.33346 0.33352 1.00000
  O1 O 0.34559 0.88815 0.69118 1.00000
  O2 O 0.01288 0.21557 0.02575 1.00000
  O3 O 0.67760 0.55620 0.35519 1.00000
  O4 O 0.98712 0.78443 0.97425 1.00000
  O5 O 0.65441 0.11185 0.30882 1.00000
  O6 O 0.32240 0.44380 0.64481 1.00000
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