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Pu2UAu6

Alexandria ALEX

Alex-ID: agm005773613 · Space group: R-3m (#166)

Basic Information

Formula
Pu2UAu6
Alex-ID
agm005773613
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
190.61
ų
Cell a
5.7751
Å
Cell b
5.7766
Å
Cell c
5.7766
Å
α angle
94.78
°
β angle
94.72
°
γ angle
94.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2UAu6
Pu
2.00 · 22.2%
U
1.00 · 11.1%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.4051
eV/atom
Corrected total energy
-63.2617
eV
Raw total energy
-63.2617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
23.3348
Total magnetisation
14.5562
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

PuAu2 UAu2

Computed at

2023-07-06 11:18:09.876645

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: agm005773613).

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 agm005773613
data_agm005773613
_cell_length_a     5.77505
_cell_length_b     5.77663
_cell_length_c     5.77661
_cell_angle_alpha  94.78210
_cell_angle_beta   94.72191
_cell_angle_gamma  94.72161
_cell_volume       190.61411
_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 0.67156 0.67150 0.67150 1.00000
  Pu2 Pu 0.32844 0.32850 0.32850 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.16706 0.50004 0.83290 1.00000
  Au2 Au 0.83293 0.16710 0.49996 1.00000
  Au3 Au 0.83293 0.49996 0.16710 1.00000
  Au4 Au 0.50000 0.16703 0.83297 1.00000
  Au5 Au 0.16706 0.83290 0.50004 1.00000
  Au6 Au 0.50000 0.83297 0.16703 1.00000
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