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In2Pd4Pt5

Alexandria ALEX

Alex-ID: agm005669166 · Space group: C2/m (#12)

Basic Information

Formula
In2Pd4Pt5
Alex-ID
agm005669166
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.65
ų
Cell a
6.5467
Å
Cell b
6.5468
Å
Cell c
7.0296
Å
α angle
62.64
°
β angle
62.64
°
γ angle
47.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Pd4Pt5
In
2.00 · 18.2%
Pd
4.00 · 36.4%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1977
eV/atom
Formation energy
-0.1022
eV/atom
Corrected total energy
-57.8754
eV
Raw total energy
-57.8754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0622
eV
DOS at Fermi level
10.8092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_318_spg12

Decomposition

PdPt4 In2PdPt5 InPd3

Computed at

2023-06-22 07:57:26.317640

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: agm005669166).

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 agm005669166
data_agm005669166
_cell_length_a     6.54673
_cell_length_b     6.54677
_cell_length_c     7.02956
_cell_angle_alpha  62.64323
_cell_angle_beta   62.64361
_cell_angle_gamma  47.33730
_cell_volume       191.64846
_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 0.12642 0.12643 0.75150 1.00000
  In2 In 0.87358 0.87357 0.24850 1.00000
  Pd1 Pd 0.38726 0.38728 0.50213 1.00000
  Pd2 Pd 0.61274 0.61272 0.49787 1.00000
  Pd3 Pd 0.74002 0.74002 0.72319 1.00000
  Pd4 Pd 0.25998 0.25998 0.27681 1.00000
  Pt1 Pt 0.63077 0.14191 0.88049 1.00000
  Pt2 Pt 0.36923 0.85809 0.11951 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.14191 0.63078 0.88049 1.00000
  Pt5 Pt 0.85809 0.36922 0.11951 1.00000
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