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In8IrPt6

Alexandria ALEX

Alex-ID: agm072898547 · Space group: R-3 (#148)

Basic Information

Formula
In8IrPt6
Alex-ID
agm072898547
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
317.44
ų
Cell a
6.8218
Å
Cell b
6.8218
Å
Cell c
6.8218
Å
α angle
89.54
°
β angle
89.54
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8IrPt6
In
8.00 · 53.3%
Ir
1.00 · 6.7%
Pt
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1521
eV/atom
Formation energy
-0.2800
eV/atom
Corrected total energy
-71.7458
eV
Raw total energy
-71.7458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

In2Pt Ir InPt

Computed at

2024-10-06 13:17:47.573031

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: agm072898547).

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 agm072898547
data_agm072898547
_cell_length_a     6.82180
_cell_length_b     6.82180
_cell_length_c     6.82180
_cell_angle_alpha  89.54344
_cell_angle_beta   89.54344
_cell_angle_gamma  89.54344
_cell_volume       317.43615
_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
  In1 In 0.22438 0.22438 0.22438 1.00000
  In2 In 0.77562 0.77562 0.77562 1.00000
  In3 In 0.76575 0.11324 0.31819 1.00000
  In4 In 0.31819 0.76575 0.11324 1.00000
  In5 In 0.11324 0.31819 0.76575 1.00000
  In6 In 0.23425 0.88676 0.68181 1.00000
  In7 In 0.68181 0.23425 0.88676 1.00000
  In8 In 0.88676 0.68181 0.23425 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.20275 0.55837 0.44758 1.00000
  Pt2 Pt 0.44758 0.20275 0.55837 1.00000
  Pt3 Pt 0.55837 0.44758 0.20275 1.00000
  Pt4 Pt 0.79725 0.44163 0.55242 1.00000
  Pt5 Pt 0.55242 0.79725 0.44163 1.00000
  Pt6 Pt 0.44163 0.55242 0.79725 1.00000
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