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Pu5Sb3N

Alexandria ALEX

Alex-ID: agm048561237 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pu5Sb3N
Alex-ID
agm048561237
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
444.30
ų
Cell a
9.1801
Å
Cell b
9.1801
Å
Cell c
6.0877
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5Sb3N
Pu
10.00 · 55.6%
Sb
6.00 · 33.3%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.7747
eV/atom
Corrected total energy
-197.9026
eV
Raw total energy
-197.9026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
93.0441
Total magnetisation
9.0854
μB

Additional Information

Prototype ID

AB3C5_127_spg193

Decomposition

Pu4Sb3 PuN

Computed at

2024-11-10 13:16:52.041908

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: agm048561237).

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 agm048561237
data_agm048561237
_cell_length_a     9.18007
_cell_length_b     9.18007
_cell_length_c     6.08771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       444.30057
_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 0.66667 0.33333 0.00000 1.00000
  Pu2 Pu 0.33333 0.66667 0.50000 1.00000
  Pu3 Pu 0.33333 0.66667 0.00000 1.00000
  Pu4 Pu 0.66667 0.33333 0.50000 1.00000
  Pu5 Pu 0.78671 0.78671 0.75000 1.00000
  Pu6 Pu 0.00000 0.21329 0.75000 1.00000
  Pu7 Pu 0.21329 0.00000 0.75000 1.00000
  Pu8 Pu 0.21329 0.21329 0.25000 1.00000
  Pu9 Pu 0.00000 0.78671 0.25000 1.00000
  Pu10 Pu 0.78671 0.00000 0.25000 1.00000
  Sb1 Sb 0.39463 0.39463 0.75000 1.00000
  Sb2 Sb 0.00000 0.60537 0.75000 1.00000
  Sb3 Sb 0.60537 0.00000 0.75000 1.00000
  Sb4 Sb 0.60537 0.60537 0.25000 1.00000
  Sb5 Sb 0.00000 0.39463 0.25000 1.00000
  Sb6 Sb 0.39463 0.00000 0.25000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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