Navigation

HEAS Data Platform · Materials Science Database

PuSbAu

Alexandria ALEX

Alex-ID: agm005597249 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
PuSbAu
Alex-ID
agm005597249
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
147.29
ų
Cell a
4.8148
Å
Cell b
4.8148
Å
Cell c
7.3374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSbAu
Pu
2.00 · 33.3%
Sb
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.5071
eV/atom
Corrected total energy
-46.5060
eV
Raw total energy
-46.5060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.1128
Total magnetisation
11.6753
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Pu3Sb4Au3 Pu3(SbAu2)2 Pu4Sb3

Computed at

2023-06-18 08:41:48.274252

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: agm005597249).

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 agm005597249
data_agm005597249
_cell_length_a     4.81481
_cell_length_b     4.81481
_cell_length_c     7.33736
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.01172
_cell_volume       147.29126
_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 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.33329 0.16671 0.75000 1.00000
  Sb2 Sb 0.66671 0.83329 0.25000 1.00000
  Au1 Au 0.66665 0.83335 0.75000 1.00000
  Au2 Au 0.33335 0.16665 0.25000 1.00000
Get direct link