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Pu2H8Au3

Alexandria ALEX

Alex-ID: agm006348808 · Space group: P-1 (#2)

Basic Information

Formula
Pu2H8Au3
Alex-ID
agm006348808
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
143.45
ų
Cell a
4.1830
Å
Cell b
6.2241
Å
Cell c
6.4916
Å
α angle
101.73
°
β angle
107.90
°
γ angle
108.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2H8Au3
Pu
2.00 · 15.4%
H
8.00 · 61.5%
Au
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.1968
eV/atom
Corrected total energy
-66.9729
eV
Raw total energy
-66.9729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
22.9834
Total magnetisation
11.1293
μB

Additional Information

Prototype ID

A2B3C8_144_spg12

Decomposition

H6Au PuH3 Au

Computed at

2025-05-29 07:47:45

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: agm006348808).

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 agm006348808
data_agm006348808
_cell_length_a     4.18304
_cell_length_b     6.22415
_cell_length_c     6.49164
_cell_angle_alpha  101.73142
_cell_angle_beta   107.90430
_cell_angle_gamma  108.77199
_cell_volume       143.45010
_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 0.96704 0.68970 0.24379 1.00000
  Pu2 Pu 0.03296 0.31029 0.75621 1.00000
  H1 H 0.31732 0.11147 0.51449 1.00000
  H2 H 0.68267 0.88852 0.48551 1.00000
  H3 H 0.59892 0.26682 0.93137 1.00000
  H4 H 0.40108 0.73318 0.06864 1.00000
  H5 H 0.68975 0.53909 0.84384 1.00000
  H6 H 0.95637 0.54883 0.53993 1.00000
  H7 H 0.04363 0.45118 0.46007 1.00000
  H8 H 0.31025 0.46091 0.15617 1.00000
  Au1 Au 0.49999 0.99999 1.00000 1.00000
  Au2 Au 0.73341 0.74981 0.69101 1.00000
  Au3 Au 0.26659 0.25020 0.30898 1.00000
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