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Pu4Sb2AuN2

Alexandria ALEX

Alex-ID: agm004564458 · Space group: C2/m (#12)

Basic Information

Formula
Pu4Sb2AuN2
Alex-ID
agm004564458
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.99
ų
Cell a
3.8555
Å
Cell b
7.2362
Å
Cell c
8.3371
Å
α angle
113.15
°
β angle
103.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Sb2AuN2
Pu
4.00 · 44.4%
Sb
2.00 · 22.2%
Au
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.8630
eV/atom
Corrected total energy
-92.5222
eV
Raw total energy
-92.5222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
31.8258
Total magnetisation
-0.6221
μB

Additional Information

Prototype ID

AB2C2D4_207_spg12

Decomposition

Pu2SbN Pu3(SbAu2)2 Pu2SbN2 PuAu2

Computed at

2022-06-19 19:37:28.892282

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: agm004564458).

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 agm004564458
data_agm004564458
_cell_length_a     3.85553
_cell_length_b     7.23618
_cell_length_c     8.33707
_cell_angle_alpha  113.15452
_cell_angle_beta   103.36939
_cell_angle_gamma  90.00000
_cell_volume       206.98859
_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 0.21707 0.16371 0.43414 1.00000
  Pu2 Pu 0.78293 0.83629 0.56586 1.00000
  Pu3 Pu 0.54389 0.72979 0.08778 1.00000
  Pu4 Pu 0.45611 0.27021 0.91222 1.00000
  Sb1 Sb 0.13287 0.50658 0.26573 1.00000
  Sb2 Sb 0.86713 0.49342 0.73427 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  N1 N 0.67785 0.97664 0.35569 1.00000
  N2 N 0.32215 0.02336 0.64431 1.00000
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