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Pu3Sb3O

Alexandria ALEX

Alex-ID: agm003544191 · Space group: C2/m (#12)

Basic Information

Formula
Pu3Sb3O
Alex-ID
agm003544191
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.66
ų
Cell a
6.6821
Å
Cell b
6.6821
Å
Cell c
8.4967
Å
α angle
96.90
°
β angle
96.90
°
γ angle
106.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Sb3O
Pu
6.00 · 42.9%
Sb
6.00 · 42.9%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1181
eV/atom
Formation energy
-1.1819
eV/atom
Corrected total energy
-137.1886
eV
Raw total energy
-135.7840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
63.3972
Total magnetisation
10.4467
μB

Additional Information

Prototype ID

AB3C3_325_spg12

Decomposition

PuSb2 Pu2SbO2 Pu4Sb3

Computed at

2022-04-03 09:32:40.128144

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: agm003544191).

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 agm003544191
data_agm003544191
_cell_length_a     6.68205
_cell_length_b     6.68205
_cell_length_c     8.49669
_cell_angle_alpha  96.89658
_cell_angle_beta   96.89658
_cell_angle_gamma  106.83782
_cell_volume       355.66422
_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 0.84646 0.84646 0.12569 1.00000
  Pu2 Pu 0.89548 0.55153 0.72965 1.00000
  Pu3 Pu 0.55153 0.89548 0.72965 1.00000
  Pu4 Pu 0.10452 0.44847 0.27035 1.00000
  Pu5 Pu 0.44847 0.10452 0.27035 1.00000
  Pu6 Pu 0.15354 0.15354 0.87431 1.00000
  Sb1 Sb 0.62683 0.62683 0.40153 1.00000
  Sb2 Sb 0.14027 0.85973 0.50000 1.00000
  Sb3 Sb 0.85973 0.14027 0.50000 1.00000
  Sb4 Sb 0.29894 0.70106 0.00000 1.00000
  Sb5 Sb 0.70106 0.29894 0.00000 1.00000
  Sb6 Sb 0.37317 0.37317 0.59847 1.00000
  O1 O 0.84572 0.84572 0.85176 1.00000
  O2 O 0.15428 0.15428 0.14824 1.00000
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