Navigation

HEAS Data Platform · Materials Science Database

Pu4In16Pd3

Alexandria ALEX

Alex-ID: agm008196837 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu4In16Pd3
Alex-ID
agm008196837
Elements
3
Sites
23
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
556.82
ų
Cell a
6.7405
Å
Cell b
6.7405
Å
Cell c
12.2557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4In16Pd3
Pu
4.00 · 17.4%
In
16.00 · 69.6%
Pd
3.00 · 13.0%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.2738
eV/atom
Corrected total energy
-123.5190
eV
Raw total energy
-123.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
48.2567
Total magnetisation
22.8014
μB

Additional Information

Prototype ID

A3B4C16_38_spg10

Decomposition

PuInPd Pu2In8Pd In3Pd2

Computed at

2024-05-05 05:19:37.306045

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: agm008196837).

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 agm008196837
data_agm008196837
_cell_length_a     6.74046
_cell_length_b     6.74046
_cell_length_c     12.25568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       556.82246
_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
  Pu1 Pu 0.50000 0.00000 0.80939 1.00000
  Pu2 Pu 0.00000 0.50000 0.19061 1.00000
  Pu3 Pu 0.00000 0.50000 0.80939 1.00000
  Pu4 Pu 0.50000 0.00000 0.19061 1.00000
  In1 In 0.00000 0.00000 0.78248 1.00000
  In2 In 0.27833 0.27833 0.00000 1.00000
  In3 In 0.50000 0.50000 0.80152 1.00000
  In4 In 0.72167 0.27833 0.00000 1.00000
  In5 In 0.50000 0.50000 0.19848 1.00000
  In6 In 0.72167 0.72167 0.00000 1.00000
  In7 In 0.00000 0.00000 0.21752 1.00000
  In8 In 0.74690 0.74690 0.62434 1.00000
  In9 In 0.74690 0.25310 0.37566 1.00000
  In10 In 0.25310 0.25310 0.62434 1.00000
  In11 In 0.25310 0.74690 0.37566 1.00000
  In12 In 0.27833 0.72167 0.00000 1.00000
  In13 In 0.74690 0.74690 0.37566 1.00000
  In14 In 0.74690 0.25310 0.62434 1.00000
  In15 In 0.25310 0.25310 0.37566 1.00000
  In16 In 0.25310 0.74690 0.62434 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.00000 0.50000 1.00000
Get direct link