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PuPaAu6

Alexandria ALEX

Alex-ID: agm005806460 · Space group: P-6m2 (#187)

Basic Information

Formula
PuPaAu6
Alex-ID
agm005806460
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
170.01
ų
Cell a
4.7723
Å
Cell b
6.4118
Å
Cell c
6.4118
Å
α angle
119.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaAu6
Pu
1.00 · 12.5%
Pa
1.00 · 12.5%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.3531
eV/atom
Corrected total energy
-46.3192
eV
Raw total energy
-46.3192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.2211
Total magnetisation
5.6143
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

PuAu3 PaAu3

Computed at

2023-07-24 16:37:17.452310

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: agm005806460).

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 agm005806460
data_agm005806460
_cell_length_a     4.77233
_cell_length_b     6.41178
_cell_length_c     6.41179
_cell_angle_alpha  119.94362
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.00632
_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 0.50000 0.41615 0.58385 1.00000
  Pa1 Pa 0.00000 0.08382 0.91618 1.00000
  Au1 Au 0.00000 0.06195 0.40568 1.00000
  Au2 Au 0.00000 0.59432 0.93805 1.00000
  Au3 Au 0.00000 0.59334 0.40666 1.00000
  Au4 Au 0.50000 0.42877 0.08981 1.00000
  Au5 Au 0.50000 0.91019 0.57123 1.00000
  Au6 Au 0.50000 0.91114 0.08886 1.00000
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