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PuH6Au5

Alexandria ALEX

Alex-ID: agm007342786 · Space group: C2/m (#12)

Basic Information

Formula
PuH6Au5
Alex-ID
agm007342786
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.93
ų
Cell a
4.7040
Å
Cell b
6.5362
Å
Cell c
6.5644
Å
α angle
59.09
°
β angle
65.43
°
γ angle
65.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuH6Au5
Pu
1.00 · 8.3%
H
6.00 · 50.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
0.0346
eV/atom
Corrected total energy
-49.7423
eV
Raw total energy
-49.7423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
13.6958
Total magnetisation
5.6449
μB

Additional Information

Prototype ID

AB5C6_106_spg2

Decomposition

H6Au PuH3 Au

Computed at

2025-04-28 17:22:44

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: agm007342786).

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 agm007342786
data_agm007342786
_cell_length_a     4.70399
_cell_length_b     6.53618
_cell_length_c     6.56444
_cell_angle_alpha  59.08539
_cell_angle_beta   65.42868
_cell_angle_gamma  65.23785
_cell_volume       151.93267
_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 0.00004 0.99998 0.00001 1.00000
  H1 H 0.86120 0.61235 0.23594 1.00000
  H2 H 0.38035 0.12561 0.12433 1.00000
  H3 H 0.85440 0.23710 0.61649 1.00000
  H4 H 0.14556 0.76290 0.38356 1.00000
  H5 H 0.61975 0.87434 0.87557 1.00000
  H6 H 0.13864 0.38769 0.76417 1.00000
  Au1 Au 0.34965 0.45087 0.89645 1.00000
  Au2 Au 0.64969 0.10167 0.55188 1.00000
  Au3 Au 0.99997 0.49999 0.50001 1.00000
  Au4 Au 0.35034 0.89838 0.44805 1.00000
  Au5 Au 0.65041 0.54912 0.10354 1.00000
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