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PuAg(H4Au)2

Alexandria ALEX

Alex-ID: agm007203344 · Space group: P-1 (#2)

Basic Information

Formula
PuAg(H4Au)2
Alex-ID
agm007203344
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.14
ų
Cell a
3.6880
Å
Cell b
5.2021
Å
Cell c
7.1667
Å
α angle
105.46
°
β angle
77.55
°
γ angle
110.29
°

Composition

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

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
0.0232
eV/atom
Corrected total energy
-49.3770
eV
Raw total energy
-49.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
8.1141
Total magnetisation
-4.9285
μB

Additional Information

Prototype ID

ABC2D8_1096_spg2

Decomposition

AgAu AgAu6 PuH3 H6Au

Computed at

2024-01-28 08:51:25.223066

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: agm007203344).

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 agm007203344
data_agm007203344
_cell_length_a     3.68803
_cell_length_b     5.20214
_cell_length_c     7.16674
_cell_angle_alpha  105.45699
_cell_angle_beta   77.55030
_cell_angle_gamma  110.29331
_cell_volume       123.14075
_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 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.12910 0.23328 0.46710 1.00000
  H2 H 0.94735 0.09483 0.74590 1.00000
  H3 H 0.87090 0.76672 0.53290 1.00000
  H4 H 0.31811 0.82214 0.79326 1.00000
  H5 H 0.68189 0.17786 0.20674 1.00000
  H6 H 0.61255 0.43762 0.75983 1.00000
  H7 H 0.38745 0.56238 0.24017 1.00000
  H8 H 0.05265 0.90517 0.25410 1.00000
  Au1 Au 0.12127 0.45974 0.76719 1.00000
  Au2 Au 0.87873 0.54026 0.23281 1.00000
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