Navigation

HEAS Data Platform · Materials Science Database

Pu2AuI6

Alexandria ALEX

Alex-ID: agm097185032 · Space group: P-1 (#2)

Basic Information

Formula
Pu2AuI6
Alex-ID
agm097185032
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
389.12
ų
Cell a
6.3717
Å
Cell b
6.2190
Å
Cell c
10.2436
Å
α angle
73.75
°
β angle
92.52
°
γ angle
88.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2AuI6
Pu
2.00 · 22.2%
Au
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1542
eV/atom
Formation energy
-0.8189
eV/atom
Corrected total energy
-48.6122
eV
Raw total energy
-48.6122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
31.4834
Total magnetisation
11.0000
μB

Additional Information

Prototype ID

AB2C6_17_spg2

Decomposition

PuI3 Au

Computed at

2025-04-07 03:03:20

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: agm097185032).

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 agm097185032
data_agm097185032
_cell_length_a     6.37166
_cell_length_b     6.21895
_cell_length_c     10.24362
_cell_angle_alpha  73.75387
_cell_angle_beta   92.51556
_cell_angle_gamma  88.94581
_cell_volume       389.12129
_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 0.48769 0.19392 0.93233 1.00000
  Pu2 Pu 0.95508 0.36050 0.56685 1.00000
  Au1 Au 0.72374 0.27950 0.25002 1.00000
  I1 I 0.48339 0.69906 0.91796 1.00000
  I2 I 0.45927 0.34547 0.60510 1.00000
  I3 I 0.01590 0.56115 0.25571 1.00000
  I4 I 0.98357 0.20859 0.89451 1.00000
  I5 I 0.43203 0.99727 0.24443 1.00000
  I6 I 0.95933 0.85453 0.58309 1.00000
Get direct link