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Pu2(GaSn)3

Alexandria ALEX

Alex-ID: agm009437592 · Space group: Pmmm (#47)

Basic Information

Formula
Pu2(GaSn)3
Alex-ID
agm009437592
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
179.67
ų
Cell a
4.4810
Å
Cell b
4.5342
Å
Cell c
8.8431
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2(GaSn)3
Pu
2.00 · 25.0%
Ga
3.00 · 37.5%
Sn
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.3637
eV/atom
Corrected total energy
-52.6702
eV
Raw total energy
-52.6702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
19.3141
Total magnetisation
-10.8082
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

PuSn3 PuGa3

Computed at

2024-12-18 05:06:23

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: agm009437592).

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 agm009437592
data_agm009437592
_cell_length_a     4.48103
_cell_length_b     4.53415
_cell_length_c     8.84313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.67167
_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 0.00000 0.00000 0.24607 1.00000
  Pu2 Pu 0.00000 0.00000 0.75393 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.23826 1.00000
  Sn2 Sn 0.50000 0.50000 0.76174 1.00000
  Sn3 Sn 0.00000 0.50000 0.50000 1.00000
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