Navigation

HEAS Data Platform · Materials Science Database

In2SbPd5Au

Alexandria ALEX

Alex-ID: agm005176754 · Space group: I4/mcm (#140)

Basic Information

Formula
In2SbPd5Au
Alex-ID
agm005176754
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
348.14
ų
Cell a
7.8908
Å
Cell b
7.8908
Å
Cell c
7.8991
Å
α angle
119.97
°
β angle
119.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SbPd5Au
In
4.00 · 22.2%
Sb
2.00 · 11.1%
Pd
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3571
eV/atom
Formation energy
-0.0977
eV/atom
Corrected total energy
-79.5649
eV
Raw total energy
-79.5649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

InPd2Au InSb2Pd3 In3Pd5 Sb8Pd11

Computed at

2023-01-17 18:09:34.271794

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: agm005176754).

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 agm005176754
data_agm005176754
_cell_length_a     7.89077
_cell_length_b     7.89077
_cell_length_c     7.89909
_cell_angle_alpha  119.96516
_cell_angle_beta   119.96516
_cell_angle_gamma  90.00000
_cell_volume       348.14319
_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 0.11892 0.38108 0.00000 1.00000
  In2 In 0.61892 0.11892 1.00000 1.00000
  In3 In 0.38108 0.88108 0.00000 1.00000
  In4 In 0.88108 0.61892 0.00000 1.00000
  Sb1 Sb 0.25000 0.25000 0.50000 1.00000
  Sb2 Sb 0.75000 0.75000 0.50000 1.00000
  Pd1 Pd 0.93480 0.43480 0.26545 1.00000
  Pd2 Pd 0.66935 0.16935 0.73455 1.00000
  Pd3 Pd 0.06520 0.56520 0.73455 1.00000
  Pd4 Pd 0.16935 0.06520 0.73455 1.00000
  Pd5 Pd 0.56520 0.66935 0.73455 1.00000
  Pd6 Pd 0.83065 0.93480 0.26545 1.00000
  Pd7 Pd 0.43480 0.33065 0.26545 1.00000
  Pd8 Pd 0.33065 0.83065 0.26545 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
Get direct link