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PuCu(H4Au)2

Alexandria ALEX

Alex-ID: agm082135437 · Space group: C2/m (#12)

Basic Information

Formula
PuCu(H4Au)2
Alex-ID
agm082135437
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.08
ų
Cell a
4.4064
Å
Cell b
4.4064
Å
Cell c
6.5508
Å
α angle
94.96
°
β angle
85.04
°
γ angle
120.46
°

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
0.2517
eV/atom
Formation energy
0.0690
eV/atom
Corrected total energy
-50.1361
eV
Raw total energy
-50.1361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
8.3053
Total magnetisation
-5.1625
μB

Additional Information

Prototype ID

ABC2D8_1402_spg164

Decomposition

CuH4 CuAu6 PuH3 H6Au

Computed at

2025-05-27 07:10:42

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: agm082135437).

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 agm082135437
data_agm082135437
_cell_length_a     4.40636
_cell_length_b     4.40636
_cell_length_c     6.55076
_cell_angle_alpha  94.96097
_cell_angle_beta   85.03903
_cell_angle_gamma  120.46463
_cell_volume       109.08493
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.53234 0.46766 0.82750 1.00000
  H2 H 0.46766 0.53234 0.17250 1.00000
  H3 H 0.53565 0.97102 0.83919 1.00000
  H4 H 0.46435 0.02898 0.16081 1.00000
  H5 H 0.02898 0.46435 0.83919 1.00000
  H6 H 0.97102 0.53565 0.16081 1.00000
  H7 H 0.61971 0.38029 0.89142 1.00000
  H8 H 0.38029 0.61971 0.10858 1.00000
  Au1 Au 0.67609 0.32391 0.37452 1.00000
  Au2 Au 0.32391 0.67609 0.62548 1.00000
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