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In4Pd5Pt2

Alexandria ALEX

Alex-ID: agm005677635 · Space group: P2/m (#10)

Basic Information

Formula
In4Pd5Pt2
Alex-ID
agm005677635
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
195.67
ų
Cell a
3.0262
Å
Cell b
7.2562
Å
Cell c
8.9825
Å
α angle
82.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4Pd5Pt2
In
4.00 · 36.4%
Pd
5.00 · 45.5%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.3670
eV/atom
Corrected total energy
-53.2553
eV
Raw total energy
-53.2553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
4.3414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

InPd2 In3Pd5 In2Pt3

Computed at

2023-06-22 08:14:36.559067

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: agm005677635).

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 agm005677635
data_agm005677635
_cell_length_a     3.02622
_cell_length_b     7.25618
_cell_length_c     8.98254
_cell_angle_alpha  82.76226
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.67442
_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 0.50000 0.25622 0.57043 1.00000
  In2 In 0.50000 0.80358 0.89196 1.00000
  In3 In 0.50000 0.74378 0.42957 1.00000
  In4 In 0.50000 0.19642 0.10804 1.00000
  Pd1 Pd 0.00000 0.47216 0.32240 1.00000
  Pd2 Pd 0.00000 0.83136 0.14476 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.16864 0.85524 1.00000
  Pd5 Pd 0.00000 0.52784 0.67760 1.00000
  Pt1 Pt 0.00000 0.91662 0.64507 1.00000
  Pt2 Pt 0.00000 0.08338 0.35493 1.00000
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