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PuSb2

Alexandria ALEX

Alex-ID: agm005233937 · Space group: Cmce (#64)

Basic Information

Formula
PuSb2
Alex-ID
agm005233937
Elements
2
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
327.84
ų
Cell a
4.3829
Å
Cell b
4.3829
Å
Cell c
17.0666
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSb2
Pu
4.00 · 33.3%
Sb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.4814
eV/atom
Corrected total energy
-96.0832
eV
Raw total energy
-96.0832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
42.1676
Total magnetisation
19.8667
μB

Additional Information

Prototype ID

AB2_510_spg64

Decomposition

PuSb2

Computed at

2023-05-06 01:06:55.097490

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: agm005233937).

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 agm005233937
data_agm005233937
_cell_length_a     4.38290
_cell_length_b     4.38290
_cell_length_c     17.06660
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.65268
_cell_volume       327.84022
_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 0.64056 0.35944 0.89361 1.00000
  Pu2 Pu 0.35944 0.64056 0.10639 1.00000
  Pu3 Pu 0.85944 0.14056 0.39361 1.00000
  Pu4 Pu 0.14056 0.85944 0.60639 1.00000
  Sb1 Sb 0.64009 0.35991 0.57059 1.00000
  Sb2 Sb 0.35991 0.64009 0.42941 1.00000
  Sb3 Sb 0.85991 0.14009 0.07059 1.00000
  Sb4 Sb 0.14009 0.85991 0.92941 1.00000
  Sb5 Sb 0.62708 0.87292 0.75000 1.00000
  Sb6 Sb 0.87292 0.62708 0.25000 1.00000
  Sb7 Sb 0.37292 0.12708 0.25000 1.00000
  Sb8 Sb 0.12708 0.37292 0.75000 1.00000
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