Navigation

HEAS Data Platform · Materials Science Database

Pu2InPd2

Alexandria ALEX

Alex-ID: agm002350797 · Space group: Cmmm (#65)

Basic Information

Formula
Pu2InPd2
Alex-ID
agm002350797
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
116.74
ų
Cell a
3.7203
Å
Cell b
4.2737
Å
Cell c
7.6456
Å
α angle
106.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2InPd2
In
1.00 · 20.0%
Pd
2.00 · 40.0%
Pu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.4064
eV/atom
Corrected total energy
-43.8512
eV
Raw total energy
-43.8512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
22.9567
Total magnetisation
11.2280
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

Pu2InPd2

Computed at

2019-02-02 02:59:23

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: agm002350797).

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 agm002350797
data_agm002350797
_cell_length_a     3.72026
_cell_length_b     4.27368
_cell_length_c     7.64564
_cell_angle_alpha  106.19286
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.73728
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.19030 0.38040 1.00000
  Pd2 Pd 0.00000 0.80970 0.61960 1.00000
  Pu1 Pu 0.50000 0.63213 0.26454 1.00000
  Pu2 Pu 0.50000 0.36787 0.73546 1.00000
Get direct link