Navigation

HEAS Data Platform · Materials Science Database

PuZr(H4Pt)2

Alexandria ALEX

Alex-ID: agm007402103 · Space group: R-3m (#166)

Basic Information

Formula
PuZr(H4Pt)2
Alex-ID
agm007402103
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
113.35
ų
Cell a
6.5738
Å
Cell b
6.5738
Å
Cell c
6.5738
Å
α angle
41.63
°
β angle
41.63
°
γ angle
41.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZr(H4Pt)2
Pu
1.00 · 8.3%
Zr
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-0.2606
eV/atom
Corrected total energy
-64.1013
eV
Raw total energy
-64.1013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6673
Total magnetisation
-5.3949
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

PuH6Pt Zr4H15 PuH3 ZrPt3

Computed at

2025-05-28 05:54:06

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: agm007402103).

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 agm007402103
data_agm007402103
_cell_length_a     6.57381
_cell_length_b     6.57381
_cell_length_c     6.57381
_cell_angle_alpha  41.63445
_cell_angle_beta   41.63445
_cell_angle_gamma  41.63445
_cell_volume       113.34581
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  H1 H 0.85975 0.85975 0.85975 1.00000
  H2 H 0.53311 0.11997 0.53311 1.00000
  H3 H 0.14025 0.14025 0.14025 1.00000
  H4 H 0.11997 0.53311 0.53311 1.00000
  H5 H 0.88003 0.46689 0.46689 1.00000
  H6 H 0.53311 0.53311 0.11997 1.00000
  H7 H 0.46689 0.46689 0.88003 1.00000
  H8 H 0.46689 0.88003 0.46689 1.00000
  Pt1 Pt 0.76675 0.76675 0.76675 1.00000
  Pt2 Pt 0.23325 0.23325 0.23325 1.00000
Get direct link