Navigation

HEAS Data Platform · Materials Science Database

Pu5RhAu

Alexandria ALEX

Alex-ID: agm005804607 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu5RhAu
Alex-ID
agm005804607
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
176.12
ų
Cell a
4.8519
Å
Cell b
4.8519
Å
Cell c
7.4813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5RhAu
Pu
5.00 · 71.4%
Rh
1.00 · 14.3%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
-0.0977
eV/atom
Corrected total energy
-82.9727
eV
Raw total energy
-82.9726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.2358
Total magnetisation
29.6531
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

Pu5Rh2Au Pu5RhAu3 Pu

Computed at

2023-07-15 00:55:00.336973

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: agm005804607).

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 agm005804607
data_agm005804607
_cell_length_a     4.85193
_cell_length_b     4.85192
_cell_length_c     7.48130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.11863
_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 0.00000 0.50000 0.78002 1.00000
  Pu2 Pu 0.00000 0.50000 0.21998 1.00000
  Pu3 Pu 0.50000 0.00000 0.78001 1.00000
  Pu4 Pu 0.50000 0.00000 0.21999 1.00000
  Pu5 Pu 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
Get direct link