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PuIn(H3Au)2

Alexandria ALEX

Alex-ID: agm008002584 · Space group: P-1 (#2)

Basic Information

Formula
PuIn(H3Au)2
Alex-ID
agm008002584
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.88
ų
Cell a
6.1686
Å
Cell b
6.7277
Å
Cell c
6.7009
Å
α angle
76.19
°
β angle
69.65
°
γ angle
82.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuIn(H3Au)2
Pu
2.00 · 10.0%
In
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
-0.0613
eV/atom
Corrected total energy
-87.4159
eV
Raw total energy
-87.4159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
18.4731
Total magnetisation
10.4872
μB

Additional Information

Prototype ID

ABC2D6_93_spg15

Decomposition

InAu2 InAu PuH3 H6Au

Computed at

2025-05-27 02:53:57

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: agm008002584).

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 agm008002584
data_agm008002584
_cell_length_a     6.16862
_cell_length_b     6.72768
_cell_length_c     6.70087
_cell_angle_alpha  76.19197
_cell_angle_beta   69.65391
_cell_angle_gamma  82.56929
_cell_volume       252.87605
_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 0.26159 0.41353 0.54584 1.00000
  Pu2 Pu 0.81287 0.56000 0.36537 1.00000
  In1 In 0.31403 0.84700 0.11906 1.00000
  In2 In 0.76086 0.12655 0.79197 1.00000
  H1 H 0.23062 0.07578 0.70533 1.00000
  H2 H 0.30149 0.30031 0.87407 1.00000
  H3 H 0.84403 0.89786 0.20575 1.00000
  H4 H 0.77313 0.67330 0.03704 1.00000
  H5 H 0.02247 0.75385 0.49016 1.00000
  H6 H 0.58836 0.36461 0.24880 1.00000
  H7 H 0.05201 0.21977 0.42093 1.00000
  H8 H 0.48613 0.60894 0.66227 1.00000
  H9 H 0.48484 0.64630 0.31091 1.00000
  H10 H 0.20630 0.53270 0.20307 1.00000
  H11 H 0.58969 0.32727 0.60024 1.00000
  H12 H 0.86820 0.44094 0.70799 1.00000
  Au1 Au 0.88187 0.71233 0.76711 1.00000
  Au2 Au 0.69235 0.11864 0.24539 1.00000
  Au3 Au 0.19267 0.26120 0.14398 1.00000
  Au4 Au 0.38219 0.85494 0.66567 1.00000
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