Navigation

HEAS Data Platform · Materials Science Database

Pu2AlSbPt6

Alexandria ALEX

Alex-ID: agm004941550 · Space group: R-3m (#166)

Basic Information

Formula
Pu2AlSbPt6
Alex-ID
agm004941550
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.10
ų
Cell a
8.8808
Å
Cell b
5.5649
Å
Cell c
5.5642
Å
α angle
59.99
°
β angle
71.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2AlSbPt6
Pu
2.00 · 20.0%
Al
1.00 · 10.0%
Sb
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1793
eV/atom
Formation energy
-0.6163
eV/atom
Corrected total energy
-79.2235
eV
Raw total energy
-79.2234
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
23.8926
Total magnetisation
10.3127
μB

Additional Information

Prototype ID

ABC2D6_453_spg148

Decomposition

Al3Pt5 PuPt2 AlPt Sb2Pt

Computed at

2023-01-10 04:45:40.540745

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: agm004941550).

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 agm004941550
data_agm004941550
_cell_length_a     8.88082
_cell_length_b     5.56493
_cell_length_c     5.56424
_cell_angle_alpha  59.98782
_cell_angle_beta   71.80574
_cell_angle_gamma  90.00290
_cell_volume       222.09810
_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 0.40813 0.80287 0.39431 1.00000
  Pu2 Pu 0.59187 0.19713 0.60569 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.26518 0.75491 0.98913 1.00000
  Pt2 Pt 0.73483 0.74403 0.01087 1.00000
  Pt3 Pt 0.26506 0.25566 0.48866 1.00000
  Pt4 Pt 0.73482 0.24509 0.01087 1.00000
  Pt5 Pt 0.26517 0.25597 0.98913 1.00000
  Pt6 Pt 0.73494 0.74434 0.51134 1.00000
Get direct link