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PuH4Pt

Alexandria ALEX

Alex-ID: agm005771366 · Space group: C2/c (#15)

Basic Information

Formula
PuH4Pt
Alex-ID
agm005771366
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
125.95
ų
Cell a
4.5086
Å
Cell b
4.6309
Å
Cell c
7.2888
Å
α angle
106.22
°
β angle
90.00
°
γ angle
119.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuH4Pt
Pu
2.00 · 16.7%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.4061
eV/atom
Corrected total energy
-71.6309
eV
Raw total energy
-71.6309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
25.5372
Total magnetisation
11.5748
μB

Additional Information

Prototype ID

ABC4_1685_spg15

Decomposition

PuH6Pt PuH3 PuPt2

Computed at

2023-07-10 00:41:43.488028

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: agm005771366).

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 agm005771366
data_agm005771366
_cell_length_a     4.50861
_cell_length_b     4.63093
_cell_length_c     7.28875
_cell_angle_alpha  106.22247
_cell_angle_beta   90.00000
_cell_angle_gamma  119.13002
_cell_volume       125.95181
_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 0.21909 0.00000 0.25000 1.00000
  Pu2 Pu 0.78091 0.00000 0.75000 1.00000
  H1 H 0.15026 0.41762 0.10956 1.00000
  H2 H 0.73264 0.58238 0.39044 1.00000
  H3 H 0.84974 0.58238 0.89044 1.00000
  H4 H 0.26736 0.41762 0.60956 1.00000
  H5 H 0.26468 0.93533 0.58240 1.00000
  H6 H 0.32935 0.06467 0.91760 1.00000
  H7 H 0.73532 0.06467 0.41760 1.00000
  H8 H 0.67065 0.93533 0.08240 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
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