Navigation

HEAS Data Platform · Materials Science Database

PuCu(H4Au)2

Alexandria ALEX

Alex-ID: agm007168939 · Space group: R-3 (#148)

Basic Information

Formula
PuCu(H4Au)2
Alex-ID
agm007168939
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
111.08
ų
Cell a
7.3946
Å
Cell b
7.3946
Å
Cell c
7.3946
Å
α angle
33.73
°
β angle
33.73
°
γ angle
33.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCu(H4Au)2
Pu
1.00 · 8.3%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3024
eV/atom
Formation energy
0.1197
eV/atom
Corrected total energy
-49.5277
eV
Raw total energy
-49.5277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4077
Total magnetisation
-4.9553
μB

Additional Information

Prototype ID

ABC2D8_1049_spg2

Decomposition

CuH4 CuAu6 PuH3 H6Au

Computed at

2024-01-28 13:04:15.102024

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: agm007168939).

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 agm007168939
data_agm007168939
_cell_length_a     7.39461
_cell_length_b     7.39461
_cell_length_c     7.39461
_cell_angle_alpha  33.73077
_cell_angle_beta   33.73077
_cell_angle_gamma  33.73077
_cell_volume       111.08473
_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 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16846 0.16846 0.16846 1.00000
  H2 H 0.27363 0.85807 0.68473 1.00000
  H3 H 0.83154 0.83154 0.83154 1.00000
  H4 H 0.68473 0.27363 0.85807 1.00000
  H5 H 0.31527 0.72637 0.14193 1.00000
  H6 H 0.85807 0.68473 0.27363 1.00000
  H7 H 0.14193 0.31527 0.72637 1.00000
  H8 H 0.72637 0.14193 0.31527 1.00000
  Au1 Au 0.26671 0.26671 0.26671 1.00000
  Au2 Au 0.73329 0.73329 0.73329 1.00000
Get direct link