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Pu2U2Sb5

Alexandria ALEX

Alex-ID: agm009977415 · Space group: Cmce (#64)

Basic Information

Formula
Pu2U2Sb5
Alex-ID
agm009977415
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
489.12
ų
Cell a
8.6452
Å
Cell b
8.6452
Å
Cell c
7.9937
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2U2Sb5
Pu
4.00 · 22.2%
U
4.00 · 22.2%
Sb
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.4325
eV/atom
Corrected total energy
-151.4896
eV
Raw total energy
-151.4896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
60.8050
Total magnetisation
28.2461
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Pu3USb5 U4Sb5

Computed at

2024-05-10 16:03:16.277579

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: agm009977415).

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 agm009977415
data_agm009977415
_cell_length_a     8.64520
_cell_length_b     8.64520
_cell_length_c     7.99366
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.04536
_cell_volume       489.12359
_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 0.70402 0.29598 0.50000 1.00000
  Pu2 Pu 0.20402 0.79598 0.00000 1.00000
  Pu3 Pu 0.29598 0.70402 0.50000 1.00000
  Pu4 Pu 0.79598 0.20402 0.00000 1.00000
  U1 U 0.61527 0.61527 0.11733 1.00000
  U2 U 0.38473 0.38473 0.88267 1.00000
  U3 U 0.88473 0.88473 0.61733 1.00000
  U4 U 0.11527 0.11527 0.38267 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.96147 0.68888 0.32700 1.00000
  Sb4 Sb 0.31112 0.03853 0.67300 1.00000
  Sb5 Sb 0.81112 0.53853 0.82700 1.00000
  Sb6 Sb 0.46147 0.18888 0.17300 1.00000
  Sb7 Sb 0.03853 0.31112 0.67300 1.00000
  Sb8 Sb 0.68888 0.96147 0.32700 1.00000
  Sb9 Sb 0.18888 0.46147 0.17300 1.00000
  Sb10 Sb 0.53853 0.81112 0.82700 1.00000
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