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PuSb3

Alexandria ALEX

Alex-ID: agm005496290 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PuSb3
Alex-ID
agm005496290
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
211.67
ų
Cell a
6.4947
Å
Cell b
6.4947
Å
Cell c
5.7945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSb3
Pu
2.00 · 25.0%
Sb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-0.3357
eV/atom
Corrected total energy
-56.0837
eV
Raw total energy
-56.0837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1908
Total magnetisation
10.2812
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

PuSb2 Sb

Computed at

2023-03-19 03:45:22.616402

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: agm005496290).

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 agm005496290
data_agm005496290
_cell_length_a     6.49468
_cell_length_b     6.49468
_cell_length_c     5.79451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       211.67183
_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 0.33333 0.66667 0.75000 1.00000
  Pu2 Pu 0.66667 0.33333 0.25000 1.00000
  Sb1 Sb 0.17332 0.34664 0.25000 1.00000
  Sb2 Sb 0.65336 0.82668 0.25000 1.00000
  Sb3 Sb 0.17332 0.82668 0.25000 1.00000
  Sb4 Sb 0.82668 0.65336 0.75000 1.00000
  Sb5 Sb 0.34664 0.17332 0.75000 1.00000
  Sb6 Sb 0.82668 0.17332 0.75000 1.00000
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