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PuGaSn

Alexandria ALEX

Alex-ID: agm005684801 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PuGaSn
Alex-ID
agm005684801
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
139.60
ų
Cell a
4.9036
Å
Cell b
4.9021
Å
Cell c
6.7065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGaSn
Pu
2.00 · 33.3%
Ga
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.3060
eV/atom
Corrected total energy
-44.5643
eV
Raw total energy
-44.5643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.7314
Total magnetisation
11.3296
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

PuSn2 PuGa3 PuSn

Computed at

2023-06-17 10:11:13.914351

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: agm005684801).

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 agm005684801
data_agm005684801
_cell_length_a     4.90360
_cell_length_b     4.90214
_cell_length_c     6.70653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00986
_cell_volume       139.60011
_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 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.66668 0.83335 0.25000 1.00000
  Ga2 Ga 0.33332 0.16665 0.75000 1.00000
  Sn1 Sn 0.66661 0.83322 0.75000 1.00000
  Sn2 Sn 0.33339 0.16678 0.25000 1.00000
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