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In6IrPt2

Alexandria ALEX

Alex-ID: agm017191318 · Space group: Immm (#71)

Basic Information

Formula
In6IrPt2
Alex-ID
agm017191318
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.19
ų
Cell a
7.9072
Å
Cell b
7.9072
Å
Cell c
7.9072
Å
α angle
146.48
°
β angle
131.96
°
γ angle
59.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In6IrPt2
In
6.00 · 66.7%
Ir
1.00 · 11.1%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.3486
eV/atom
Corrected total energy
-40.7919
eV
Raw total energy
-40.7919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_310_spg2

Decomposition

In10IrPt4 In2Ir

Computed at

2025-01-26 04:08:49

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: agm017191318).

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 agm017191318
data_agm017191318
_cell_length_a     7.90722
_cell_length_b     7.90722
_cell_length_c     7.90722
_cell_angle_alpha  146.47972
_cell_angle_beta   131.95762
_cell_angle_gamma  59.84963
_cell_volume       201.19075
_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 0.58383 0.33562 0.24821 1.00000
  In2 In 0.91260 0.66438 0.24821 1.00000
  In3 In 0.41617 0.66438 0.75179 1.00000
  In4 In 0.74612 0.00000 0.74612 1.00000
  In5 In 0.08740 0.33562 0.75179 1.00000
  In6 In 0.25388 0.00000 0.25388 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.83241 0.83241 0.00000 1.00000
  Pt2 Pt 0.16759 0.16759 0.00000 1.00000
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