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Pu4Sn3H4

Alexandria ALEX

Alex-ID: agm006380337 · Space group: Immm (#71)

Basic Information

Formula
Pu4Sn3H4
Alex-ID
agm006380337
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
201.56
ų
Cell a
12.0609
Å
Cell b
12.0609
Å
Cell c
12.0609
Å
α angle
162.30
°
β angle
157.78
°
γ angle
28.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Sn3H4
Pu
4.00 · 36.4%
Sn
3.00 · 27.3%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-0.3019
eV/atom
Corrected total energy
-85.6160
eV
Raw total energy
-85.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
29.4489
Total magnetisation
20.8638
μB

Additional Information

Prototype ID

A3B4C4_67_spg12

Decomposition

Pu2SnH2 PuSn3 PuH3

Computed at

2024-02-26 14:11:21

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: agm006380337).

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 agm006380337
data_agm006380337
_cell_length_a     12.06092
_cell_length_b     12.06092
_cell_length_c     12.06092
_cell_angle_alpha  162.30371
_cell_angle_beta   157.78215
_cell_angle_gamma  28.54597
_cell_volume       201.56337
_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 0.56198 0.56198 0.00000 1.00000
  Pu2 Pu 0.43802 0.43802 0.00000 1.00000
  Pu3 Pu 0.29475 0.79475 0.50000 1.00000
  Pu4 Pu 0.70525 0.20525 0.50000 1.00000
  Sn1 Sn 0.14861 0.64861 0.50000 1.00000
  Sn2 Sn 0.85139 0.35139 0.50000 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.61099 0.11099 0.50000 1.00000
  H2 H 0.23918 0.23918 0.00000 1.00000
  H3 H 0.76082 0.76082 0.00000 1.00000
  H4 H 0.38901 0.88901 0.50000 1.00000
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