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Pu2Au4I

Alexandria ALEX

Alex-ID: agm096514239 · Space group: Pm (#6)

Basic Information

Formula
Pu2Au4I
Alex-ID
agm096514239
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
181.12
ų
Cell a
5.4745
Å
Cell b
4.6231
Å
Cell c
7.1847
Å
α angle
90.00
°
β angle
84.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Au4I
Pu
2.00 · 28.6%
Au
4.00 · 57.1%
I
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1919
eV/atom
Formation energy
-0.3648
eV/atom
Corrected total energy
-45.8770
eV
Raw total energy
-45.8770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
26.3378
Total magnetisation
11.1675
μB

Additional Information

Prototype ID

AB2C4_796_spg10

Decomposition

PuAu3 PuI3 PuAu2

Computed at

2025-04-10 20:15:36

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: agm096514239).

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 agm096514239
data_agm096514239
_cell_length_a     5.47447
_cell_length_b     4.62308
_cell_length_c     7.18471
_cell_angle_alpha  90.00000
_cell_angle_beta   84.90786
_cell_angle_gamma  90.00000
_cell_volume       181.11950
_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 0.23147 0.50000 0.08805 1.00000
  Pu2 Pu 0.85308 0.00000 0.56566 1.00000
  Au1 Au 0.29556 0.00000 0.79522 1.00000
  Au2 Au 0.72886 0.50000 0.31944 1.00000
  Au3 Au 0.24432 0.50000 0.53917 1.00000
  Au4 Au 0.38968 0.00000 0.32106 1.00000
  I1 I 0.75703 0.50000 0.87140 1.00000
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