Navigation

HEAS Data Platform · Materials Science Database

PuAlSnH

Alexandria ALEX

Alex-ID: agm002339852 · Space group: P-6m2 (#187)

Basic Information

Formula
PuAlSnH
Alex-ID
agm002339852
Elements
4
Sites
4
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
72.43
ų
Cell a
4.5383
Å
Cell b
4.5383
Å
Cell c
4.0609
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAlSnH
H
1.00 · 25.0%
Al
1.00 · 25.0%
Sn
1.00 · 25.0%
Pu
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-0.2725
eV/atom
Corrected total energy
-26.4101
eV
Raw total energy
-26.4101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
7.5796
Total magnetisation
5.9980
μB

Additional Information

Prototype ID

ABCD_8_spg156

Decomposition

PuAl3 PuSn3 PuH3

Computed at

2018-09-05 13:25:41

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: agm002339852).

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 agm002339852
data_agm002339852
_cell_length_a     4.53827
_cell_length_b     4.53827
_cell_length_c     4.06091
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       72.43286
_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
  H1 H 0.33333 0.66667 0.02668 1.00000
  Al1 Al 0.33333 0.66667 0.52666 1.00000
  Sn1 Sn 0.66667 0.33333 0.52674 1.00000
  Pu1 Pu 0.00000 0.00000 0.02670 1.00000
Get direct link