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Pu2HPt6

Alexandria ALEX

Alex-ID: agm005751653 · Space group: C2/m (#12)

Basic Information

Formula
Pu2HPt6
Alex-ID
agm005751653
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.18
ų
Cell a
6.5251
Å
Cell b
5.4780
Å
Cell c
5.3727
Å
α angle
88.40
°
β angle
90.00
°
γ angle
126.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2HPt6
Pu
2.00 · 22.2%
H
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
-0.5004
eV/atom
Corrected total energy
-72.9354
eV
Raw total energy
-72.9354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
18.5628
Total magnetisation
9.2942
μB

Additional Information

Prototype ID

AB2C6_2602_spg12

Decomposition

PuPt3 PuH6Pt Pu(H3Pt)4

Computed at

2023-07-07 10:28:03.176610

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: agm005751653).

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 agm005751653
data_agm005751653
_cell_length_a     6.52508
_cell_length_b     5.47803
_cell_length_c     5.37266
_cell_angle_alpha  88.40249
_cell_angle_beta   90.00000
_cell_angle_gamma  126.55311
_cell_volume       154.17661
_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 0.67400 0.34801 0.16884 1.00000
  Pu2 Pu 0.32600 0.65199 0.83116 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.82043 0.22808 0.67504 1.00000
  Pt2 Pt 0.89189 0.78378 0.72373 1.00000
  Pt3 Pt 0.40765 0.22808 0.67504 1.00000
  Pt4 Pt 0.17957 0.77192 0.32496 1.00000
  Pt5 Pt 0.10811 0.21622 0.27627 1.00000
  Pt6 Pt 0.59235 0.77192 0.32496 1.00000
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