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SmPu3Ga8

Alexandria ALEX

Alex-ID: agm003586355 · Space group: R3m (#160)

Basic Information

Formula
SmPu3Ga8
Alex-ID
agm003586355
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
238.90
ų
Cell a
5.5390
Å
Cell b
5.5390
Å
Cell c
9.5431
Å
α angle
73.13
°
β angle
73.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu3Ga8
Sm
1.00 · 8.3%
Pu
3.00 · 25.0%
Ga
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.4105
eV/atom
Corrected total energy
-76.8797
eV
Raw total energy
-76.8797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.0797
Total magnetisation
-5.5301
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PuGa2 SmGa2

Computed at

2022-04-03 13:01:07.578048

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: agm003586355).

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 agm003586355
data_agm003586355
_cell_length_a     5.53895
_cell_length_b     5.53895
_cell_length_c     9.54306
_cell_angle_alpha  73.12956
_cell_angle_beta   73.12956
_cell_angle_gamma  60.00000
_cell_volume       238.89543
_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
  Sm1 Sm 0.87555 0.87555 0.37334 1.00000
  Pu1 Pu 0.37548 0.37548 0.87356 1.00000
  Pu2 Pu 0.00316 0.00316 0.99053 1.00000
  Pu3 Pu 0.49599 0.49599 0.51202 1.00000
  Ga1 Ga 0.93646 0.43792 0.18771 1.00000
  Ga2 Ga 0.43816 0.93745 0.68694 1.00000
  Ga3 Ga 0.43792 0.43792 0.18771 1.00000
  Ga4 Ga 0.93745 0.93745 0.68694 1.00000
  Ga5 Ga 0.18722 0.18722 0.43834 1.00000
  Ga6 Ga 0.68725 0.68725 0.93825 1.00000
  Ga7 Ga 0.43792 0.93646 0.18771 1.00000
  Ga8 Ga 0.93745 0.43816 0.68694 1.00000
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