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PuSbAu11

Alexandria ALEX

Alex-ID: agm005703095 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PuSbAu11
Alex-ID
agm005703095
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.03
ų
Cell a
5.5365
Å
Cell b
8.0420
Å
Cell c
7.1190
Å
α angle
80.60
°
β angle
67.12
°
γ angle
65.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSbAu11
Pu
1.00 · 7.7%
Sb
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.0642
eV/atom
Corrected total energy
-55.3399
eV
Raw total energy
-55.3399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
21.2290
Total magnetisation
5.6146
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

PuAu5 PuSb2Au Au

Computed at

2023-06-29 16:41:57.701580

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: agm005703095).

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 agm005703095
data_agm005703095
_cell_length_a     5.53646
_cell_length_b     8.04203
_cell_length_c     7.11898
_cell_angle_alpha  80.60307
_cell_angle_beta   67.11691
_cell_angle_gamma  65.17270
_cell_volume       265.03375
_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 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.26991 0.20487 0.21040 1.00000
  Au2 Au 0.73009 0.79513 0.78960 1.00000
  Au3 Au 0.51969 0.79513 0.21040 1.00000
  Au4 Au 0.48031 0.20487 0.78960 1.00000
  Au5 Au 0.39005 0.65853 0.63228 1.00000
  Au6 Au 0.60995 0.34147 0.36772 1.00000
  Au7 Au 0.97767 0.34147 0.63228 1.00000
  Au8 Au 0.02233 0.65853 0.36772 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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