Navigation

HEAS Data Platform · Materials Science Database

Pu2Ga3Sn

Alexandria ALEX

Alex-ID: agm005884445 · Space group: Fmmm (#69)

Basic Information

Formula
Pu2Ga3Sn
Alex-ID
agm005884445
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
261.94
ų
Cell a
5.8113
Å
Cell b
5.8113
Å
Cell c
8.8549
Å
α angle
102.95
°
β angle
102.95
°
γ angle
108.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Ga3Sn
Pu
4.00 · 33.3%
Ga
6.00 · 50.0%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-0.3213
eV/atom
Corrected total energy
-87.3650
eV
Raw total energy
-87.3650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
25.0647
Total magnetisation
0.1955
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

PuGa3 PuSn

Computed at

2023-08-18 00:53:52.270014

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: agm005884445).

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 agm005884445
data_agm005884445
_cell_length_a     5.81134
_cell_length_b     5.81134
_cell_length_c     8.85489
_cell_angle_alpha  102.95184
_cell_angle_beta   102.95183
_cell_angle_gamma  108.47969
_cell_volume       261.93519
_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 0.25000 0.75000 0.50000 1.00000
  Pu2 Pu 0.75039 0.75039 0.00000 1.00000
  Pu3 Pu 0.75000 0.25000 0.50000 1.00000
  Pu4 Pu 0.24961 0.24961 1.00000 1.00000
  Ga1 Ga 0.67609 0.16232 0.83841 1.00000
  Ga2 Ga 0.83768 0.32391 0.16159 1.00000
  Ga3 Ga 0.32391 0.83768 0.16159 1.00000
  Ga4 Ga 0.16232 0.67609 0.83841 1.00000
  Ga5 Ga 0.83870 0.83870 0.67739 1.00000
  Ga6 Ga 0.16130 0.16130 0.32261 1.00000
  Sn1 Sn 0.33347 0.33347 0.66694 1.00000
  Sn2 Sn 0.66653 0.66653 0.33306 1.00000
Get direct link