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Pu(H2Pt)4

Alexandria ALEX

Alex-ID: agm007338879 · Space group: C2/m (#12)

Basic Information

Formula
Pu(H2Pt)4
Alex-ID
agm007338879
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.02
ų
Cell a
5.1547
Å
Cell b
5.1547
Å
Cell c
6.5147
Å
α angle
64.12
°
β angle
115.88
°
γ angle
115.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(H2Pt)4
Pu
1.00 · 7.7%
H
8.00 · 61.5%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-0.1299
eV/atom
Corrected total energy
-66.2905
eV
Raw total energy
-66.2905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
15.0534
Total magnetisation
-5.0983
μB

Additional Information

Prototype ID

AB4C8_173_spg12

Decomposition

PuPt3 PuPt5 Pu(H3Pt)4

Computed at

2025-05-28 05:33:20

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: agm007338879).

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 agm007338879
data_agm007338879
_cell_length_a     5.15465
_cell_length_b     5.15465
_cell_length_c     6.51470
_cell_angle_alpha  64.12334
_cell_angle_beta   115.87666
_cell_angle_gamma  115.26599
_cell_volume       134.02224
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.07993 0.56325 0.69567 1.00000
  H2 H 0.43675 0.92007 0.69567 1.00000
  H3 H 0.41589 0.58411 0.08765 1.00000
  H4 H 0.92905 0.07095 0.11287 1.00000
  H5 H 0.07095 0.92905 0.88713 1.00000
  H6 H 0.58411 0.41589 0.91235 1.00000
  H7 H 0.56325 0.07993 0.30433 1.00000
  H8 H 0.92007 0.43675 0.30433 1.00000
  Pt1 Pt 0.75209 0.75209 0.00000 1.00000
  Pt2 Pt 0.24791 0.24791 0.00000 1.00000
  Pt3 Pt 0.14260 0.85740 0.45345 1.00000
  Pt4 Pt 0.85740 0.14260 0.54655 1.00000
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