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PuSb2

Alexandria ALEX

Alex-ID: agm002380971 · Space group: Cmcm (#63)

Basic Information

Formula
PuSb2
Alex-ID
agm002380971
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
159.17
ų
Cell a
4.4310
Å
Cell b
4.4300
Å
Cell c
8.4069
Å
α angle
105.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSb2
Sb
4.00 · 66.7%
Pu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5291
eV/atom
Corrected total energy
-48.3279
eV
Raw total energy
-48.3279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
18.1506
Total magnetisation
11.0403
μB

Additional Information

Prototype ID

AB2_3047_spg63

Decomposition

PuSb2

Computed at

2023-03-26 17:26:10.665819

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: agm002380971).

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 agm002380971
data_agm002380971
_cell_length_a     4.43101
_cell_length_b     4.42997
_cell_length_c     8.40695
_cell_angle_alpha  105.30405
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.17010
_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
  Sb1 Sb 0.75000 0.24906 0.99826 1.00000
  Sb2 Sb 0.25000 0.75094 0.00174 1.00000
  Sb3 Sb 0.75000 0.93400 0.36779 1.00000
  Sb4 Sb 0.25000 0.06600 0.63221 1.00000
  Pu1 Pu 0.75000 0.60070 0.70125 1.00000
  Pu2 Pu 0.25000 0.39930 0.29875 1.00000
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