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In8Ir3Pd2

Alexandria ALEX

Alex-ID: agm005643090 · Space group: Cmmm (#65)

Basic Information

Formula
In8Ir3Pd2
Alex-ID
agm005643090
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
267.53
ų
Cell a
4.5765
Å
Cell b
9.1038
Å
Cell c
7.8637
Å
α angle
125.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In8Ir3Pd2
In
8.00 · 61.5%
Ir
3.00 · 23.1%
Pd
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.2305
eV/atom
Corrected total energy
-62.1224
eV
Raw total energy
-62.1224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

In3Pd2 In4Ir2Pd In2Ir

Computed at

2023-06-16 04:20:50.382301

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: agm005643090).

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 agm005643090
data_agm005643090
_cell_length_a     4.57655
_cell_length_b     9.10377
_cell_length_c     7.86369
_cell_angle_alpha  125.25704
_cell_angle_beta   89.99992
_cell_angle_gamma  90.00000
_cell_volume       267.53439
_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 0.00000 0.61925 0.23852 1.00000
  In2 In 1.00000 0.38075 0.76148 1.00000
  In3 In 1.00000 0.12950 0.26039 1.00000
  In4 In 0.00000 0.87050 0.73961 1.00000
  In5 In 0.50000 0.61680 0.75478 1.00000
  In6 In 0.50000 0.13777 0.75449 1.00000
  In7 In 0.50000 0.86223 0.24551 1.00000
  In8 In 0.50000 0.38320 0.24522 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.24250 0.00090 1.00000
  Ir3 Ir 0.00000 0.75750 0.99910 1.00000
  Pd1 Pd 0.50000 0.24655 0.49290 1.00000
  Pd2 Pd 0.50000 0.75345 0.50710 1.00000
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