Navigation

HEAS Data Platform · Materials Science Database

Pu3Zr2Sn3

Alexandria ALEX

Alex-ID: agm009792979 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pu3Zr2Sn3
Alex-ID
agm009792979
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
408.38
ų
Cell a
8.9040
Å
Cell b
8.9040
Å
Cell c
5.9479
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Zr2Sn3
Pu
6.00 · 37.5%
Zr
4.00 · 25.0%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1106
eV/atom
Formation energy
-0.3070
eV/atom
Corrected total energy
-149.1135
eV
Raw total energy
-149.1135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
58.2544
Total magnetisation
36.1316
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

Zr5Sn3 Pu2Sn Zr5Sn4

Computed at

2024-04-21 03:51:38.136366

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: agm009792979).

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 agm009792979
data_agm009792979
_cell_length_a     8.90401
_cell_length_b     8.90401
_cell_length_c     5.94794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       408.38396
_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 0.22677 0.22677 0.25000 1.00000
  Pu2 Pu 0.77323 0.00000 0.25000 1.00000
  Pu3 Pu 0.00000 0.77323 0.25000 1.00000
  Pu4 Pu 0.77323 0.77323 0.75000 1.00000
  Pu5 Pu 0.22677 0.00000 0.75000 1.00000
  Pu6 Pu 0.00000 0.22677 0.75000 1.00000
  Zr1 Zr 0.33333 0.66667 0.00000 1.00000
  Zr2 Zr 0.66667 0.33333 0.50000 1.00000
  Zr3 Zr 0.66667 0.33333 0.00000 1.00000
  Zr4 Zr 0.33333 0.66667 0.50000 1.00000
  Sn1 Sn 0.58965 0.58965 0.25000 1.00000
  Sn2 Sn 0.41035 0.00000 0.25000 1.00000
  Sn3 Sn 0.00000 0.41035 0.25000 1.00000
  Sn4 Sn 0.41035 0.41035 0.75000 1.00000
  Sn5 Sn 0.58965 0.00000 0.75000 1.00000
  Sn6 Sn 0.00000 0.58965 0.75000 1.00000
Get direct link