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In2SbPdPt5

Alexandria ALEX

Alex-ID: agm005175975 · Space group: I4/mcm (#140)

Basic Information

Formula
In2SbPdPt5
Alex-ID
agm005175975
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
344.15
ų
Cell a
8.0217
Å
Cell b
8.0217
Å
Cell c
7.7960
Å
α angle
120.96
°
β angle
120.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SbPdPt5
In
4.00 · 22.2%
Sb
2.00 · 11.1%
Pd
2.00 · 11.1%
Pt
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4574
eV/atom
Formation energy
0.0559
eV/atom
Corrected total energy
-89.5829
eV
Raw total energy
-89.5829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_231_spg140

Decomposition

Sb3Pd8 In2Pt3 InSb2Pt3 In2SbPt8

Computed at

2023-01-17 18:26:11.837278

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: agm005175975).

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 agm005175975
data_agm005175975
_cell_length_a     8.02175
_cell_length_b     8.02175
_cell_length_c     7.79598
_cell_angle_alpha  120.96268
_cell_angle_beta   120.96268
_cell_angle_gamma  90.00000
_cell_volume       344.14723
_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 0.11655 0.38345 0.00000 1.00000
  In2 In 0.61655 0.11655 1.00000 1.00000
  In3 In 0.38345 0.88345 0.00000 1.00000
  In4 In 0.88345 0.61655 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 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.93717 0.43717 0.26764 1.00000
  Pt2 Pt 0.66953 0.16953 0.73236 1.00000
  Pt3 Pt 0.06283 0.56283 0.73236 1.00000
  Pt4 Pt 0.16953 0.06283 0.73236 1.00000
  Pt5 Pt 0.56283 0.66953 0.73236 1.00000
  Pt6 Pt 0.83047 0.93717 0.26764 1.00000
  Pt7 Pt 0.43717 0.33047 0.26764 1.00000
  Pt8 Pt 0.33047 0.83047 0.26764 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.00000 1.00000
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