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PuZr(H4Pt)2

Alexandria ALEX

Alex-ID: agm007397139 · Space group: C2/m (#12)

Basic Information

Formula
PuZr(H4Pt)2
Alex-ID
agm007397139
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.99
ų
Cell a
4.2418
Å
Cell b
4.2418
Å
Cell c
8.3389
Å
α angle
64.18
°
β angle
64.18
°
γ angle
69.15
°

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
0.1505
eV/atom
Formation energy
-0.3000
eV/atom
Corrected total energy
-64.5740
eV
Raw total energy
-64.5740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
13.5493
Total magnetisation
5.6078
μB

Additional Information

Prototype ID

ABC2D8_297_spg12

Decomposition

PuH6Pt Zr4H15 PuH3 ZrPt3

Computed at

2024-02-09 09:11:52

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: agm007397139).

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 agm007397139
data_agm007397139
_cell_length_a     4.24184
_cell_length_b     4.24184
_cell_length_c     8.33889
_cell_angle_alpha  64.17734
_cell_angle_beta   64.17734
_cell_angle_gamma  69.15381
_cell_volume       118.99180
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.36638 0.36638 0.97068 1.00000
  H2 H 0.33260 0.33260 0.50566 1.00000
  H3 H 0.63362 0.63362 0.02932 1.00000
  H4 H 0.12463 0.81755 0.74668 1.00000
  H5 H 0.87537 0.18245 0.25332 1.00000
  H6 H 0.81755 0.12463 0.74668 1.00000
  H7 H 0.18245 0.87537 0.25332 1.00000
  H8 H 0.66740 0.66740 0.49434 1.00000
  Pt1 Pt 0.51495 0.51495 0.72949 1.00000
  Pt2 Pt 0.48505 0.48505 0.27051 1.00000
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