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Pu2Hf2Sn2H

Alexandria ALEX

Alex-ID: agm006571337 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pu2Hf2Sn2H
Alex-ID
agm006571337
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
157.86
ų
Cell a
8.7857
Å
Cell b
8.7857
Å
Cell c
8.7857
Å
α angle
151.12
°
β angle
151.12
°
γ angle
41.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Hf2Sn2H
Pu
2.00 · 28.6%
Hf
2.00 · 28.6%
Sn
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.3033
eV/atom
Corrected total energy
-61.9394
eV
Raw total energy
-61.9394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
21.6803
Total magnetisation
12.1183
μB

Additional Information

Prototype ID

AB2C2D2_204_spg139

Decomposition

Pu2Sn PuSn Hf4H7 Hf5Sn3

Computed at

2024-03-02 11:31:32.606095

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: agm006571337).

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 agm006571337
data_agm006571337
_cell_length_a     8.78571
_cell_length_b     8.78571
_cell_length_c     8.78571
_cell_angle_alpha  151.11851
_cell_angle_beta   151.11851
_cell_angle_gamma  41.30199
_cell_volume       157.85812
_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 0.17833 0.17833 0.00000 1.00000
  Pu2 Pu 0.82167 0.82167 0.00000 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.37378 0.37378 0.00000 1.00000
  Sn2 Sn 0.62622 0.62622 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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