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PuNiSb

Alexandria ALEX

Alex-ID: agm070576201 · Space group: I4_1md (#109)

Basic Information

Formula
PuNiSb
Alex-ID
agm070576201
Elements
3
Sites
6
Space group
I4_1md (#109)
Crystal system
tetragonal
Volume
133.18
ų
Cell a
8.2420
Å
Cell b
8.2420
Å
Cell c
8.2420
Å
α angle
150.77
°
β angle
150.77
°
γ angle
41.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNiSb
Pu
2.00 · 33.3%
Ni
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.4611
eV/atom
Corrected total energy
-51.2430
eV
Raw total energy
-51.2430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
27.9358
Total magnetisation
10.6208
μB

Additional Information

Prototype ID

ABC_59_spg109

Decomposition

Pu3Ni3Sb4 PuNi2 Pu4Sb3

Computed at

2025-04-16 17:03:04

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: agm070576201).

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 agm070576201
data_agm070576201
_cell_length_a     8.24200
_cell_length_b     8.24200
_cell_length_c     8.24200
_cell_angle_alpha  150.77201
_cell_angle_beta   150.77201
_cell_angle_gamma  41.80935
_cell_volume       133.18024
_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 0.33640 0.33640 0.00000 1.00000
  Pu2 Pu 0.08640 0.58640 0.50000 1.00000
  Ni1 Ni 0.66066 0.16066 0.50000 1.00000
  Ni2 Ni 0.91066 0.91066 0.00000 1.00000
  Sb1 Sb 0.74862 0.74862 0.00000 1.00000
  Sb2 Sb 0.49862 0.99862 0.50000 1.00000
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