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PuH7Au5

Alexandria ALEX

Alex-ID: agm007350050 · Space group: P1 (#1)

Basic Information

Formula
PuH7Au5
Alex-ID
agm007350050
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.73
ų
Cell a
6.9961
Å
Cell b
5.1574
Å
Cell c
6.4434
Å
α angle
59.81
°
β angle
59.24
°
γ angle
70.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuH7Au5
Pu
1.00 · 7.7%
H
7.00 · 53.8%
Au
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1668
eV/atom
Formation energy
0.0077
eV/atom
Corrected total energy
-53.2971
eV
Raw total energy
-53.2971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
12.5949
Total magnetisation
-5.5778
μB

Additional Information

Prototype ID

AB5C7_541_spg1

Decomposition

H6Au PuH3 Au

Computed at

2025-05-29 07:01:09

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: agm007350050).

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 agm007350050
data_agm007350050
_cell_length_a     6.99613
_cell_length_b     5.15744
_cell_length_c     6.44341
_cell_angle_alpha  59.80661
_cell_angle_beta   59.24084
_cell_angle_gamma  70.43285
_cell_volume       171.73393
_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 0.82629 0.01770 0.22244 1.00000
  H1 H 0.46707 0.11420 0.22044 1.00000
  H2 H 0.46475 0.94058 0.32141 1.00000
  H3 H 0.19941 0.03419 0.13299 1.00000
  H4 H 0.20747 0.86034 0.16072 1.00000
  H5 H 0.11744 0.07109 0.73036 1.00000
  H6 H 0.90953 0.46194 0.24611 1.00000
  H7 H 0.55049 0.44344 0.25802 1.00000
  Au1 Au 0.06893 0.45989 0.64740 1.00000
  Au2 Au 0.17325 0.52847 0.00187 1.00000
  Au3 Au 0.52763 0.43862 0.53914 1.00000
  Au4 Au 0.60094 0.62085 0.83093 1.00000
  Au5 Au 0.88680 0.00867 0.68817 1.00000
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