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Pu2SbPd

Alexandria ALEX

Alex-ID: agm005651243 · Space group: Imma (#74)

Basic Information

Formula
Pu2SbPd
Alex-ID
agm005651243
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
185.11
ų
Cell a
5.9226
Å
Cell b
6.3520
Å
Cell c
6.3520
Å
α angle
70.77
°
β angle
62.21
°
γ angle
62.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2SbPd
Pu
4.00 · 50.0%
Sb
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.5592
eV/atom
Corrected total energy
-80.4316
eV
Raw total energy
-80.4316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
25.0358
Total magnetisation
23.0714
μB

Additional Information

Prototype ID

ABC2_5880_spg9

Decomposition

PuPd2 Pu4Sb3 PuPd

Computed at

2023-07-13 07:07:36.510985

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: agm005651243).

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 agm005651243
data_agm005651243
_cell_length_a     5.92260
_cell_length_b     6.35204
_cell_length_c     6.35204
_cell_angle_alpha  70.77013
_cell_angle_beta   62.21231
_cell_angle_gamma  62.21231
_cell_volume       185.10506
_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 0.21210 0.28790 0.78790 1.00000
  Pu2 Pu 0.28790 0.71210 0.21210 1.00000
  Pu3 Pu 0.78790 0.71210 0.21210 1.00000
  Pu4 Pu 0.71210 0.28790 0.78790 1.00000
  Sb1 Sb 0.75000 0.19835 0.30165 1.00000
  Sb2 Sb 0.25000 0.80165 0.69835 1.00000
  Pd1 Pd 0.25000 0.20407 0.29593 1.00000
  Pd2 Pd 0.75000 0.79593 0.70407 1.00000
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