Navigation

HEAS Data Platform · Materials Science Database

Sm6PuAu8

Alexandria ALEX

Alex-ID: agm072723596 · Space group: R-3 (#148)

Basic Information

Formula
Sm6PuAu8
Alex-ID
agm072723596
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
388.25
ų
Cell a
7.6972
Å
Cell b
7.6972
Å
Cell c
7.6972
Å
α angle
69.81
°
β angle
69.81
°
γ angle
69.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6PuAu8
Sm
6.00 · 40.0%
Pu
1.00 · 6.7%
Au
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1423
eV/atom
Formation energy
-0.6251
eV/atom
Corrected total energy
-78.2681
eV
Raw total energy
-78.2681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
19.0011
Total magnetisation
6.1356
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

SmAu2 PuAu SmAu

Computed at

2024-10-07 07:52:23.702516

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: agm072723596).

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 agm072723596
data_agm072723596
_cell_length_a     7.69719
_cell_length_b     7.69719
_cell_length_c     7.69719
_cell_angle_alpha  69.80707
_cell_angle_beta   69.80707
_cell_angle_gamma  69.80707
_cell_volume       388.24663
_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 0.14874 0.65774 0.42107 1.00000
  Sm2 Sm 0.42107 0.14874 0.65774 1.00000
  Sm3 Sm 0.65774 0.42107 0.14874 1.00000
  Sm4 Sm 0.85126 0.34226 0.57893 1.00000
  Sm5 Sm 0.57893 0.85126 0.34226 1.00000
  Sm6 Sm 0.34226 0.57893 0.85126 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.28269 0.28269 0.28269 1.00000
  Au2 Au 0.71731 0.71731 0.71731 1.00000
  Au3 Au 0.83596 0.04765 0.41088 1.00000
  Au4 Au 0.41088 0.83596 0.04765 1.00000
  Au5 Au 0.04765 0.41088 0.83596 1.00000
  Au6 Au 0.16404 0.95235 0.58912 1.00000
  Au7 Au 0.58912 0.16404 0.95235 1.00000
  Au8 Au 0.95235 0.58912 0.16404 1.00000
Get direct link