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PuAg(H4Pd)2

Alexandria ALEX

Alex-ID: agm007408542 · Space group: P-1 (#2)

Basic Information

Formula
PuAg(H4Pd)2
Alex-ID
agm007408542
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.09
ų
Cell a
4.9969
Å
Cell b
4.9424
Å
Cell c
5.1651
Å
α angle
76.02
°
β angle
92.59
°
γ angle
72.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAg(H4Pd)2
Pu
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.0862
eV/atom
Corrected total energy
-54.5209
eV
Raw total energy
-54.5209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
12.9386
Total magnetisation
-5.5544
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

AgHPd H4Pd PuH3

Computed at

2025-05-28 05:35:33

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: agm007408542).

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 agm007408542
data_agm007408542
_cell_length_a     4.99686
_cell_length_b     4.94241
_cell_length_c     5.16510
_cell_angle_alpha  76.01829
_cell_angle_beta   92.59347
_cell_angle_gamma  72.49789
_cell_volume       117.08826
_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 0.99287 0.28444 0.59712 1.00000
  H2 H 0.72227 0.22651 0.17574 1.00000
  H3 H 0.00713 0.71556 0.40288 1.00000
  H4 H 0.17658 0.30579 0.11036 1.00000
  H5 H 0.82342 0.69421 0.88964 1.00000
  H6 H 0.52013 0.65443 0.27348 1.00000
  H7 H 0.47987 0.34557 0.72652 1.00000
  H8 H 0.27773 0.77349 0.82426 1.00000
  Pd1 Pd 0.86311 0.47978 0.25128 1.00000
  Pd2 Pd 0.13689 0.52022 0.74872 1.00000
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