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Pu12Sb4F

Alexandria ALEX

Alex-ID: agm099522902 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Pu12Sb4F
Alex-ID
agm099522902
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
398.49
ų
Cell a
9.1931
Å
Cell b
9.1931
Å
Cell c
4.7151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu12Sb4F
Pu
12.00 · 70.6%
Sb
4.00 · 23.5%
F
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.5173
eV/atom
Corrected total energy
-198.6869
eV
Raw total energy
-198.6869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
72.5586
Total magnetisation
11.5478
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Pu3F8 Pu4Sb3 Pu

Computed at

2025-04-15 14:14:51

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: agm099522902).

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 agm099522902
data_agm099522902
_cell_length_a     9.19312
_cell_length_b     9.19312
_cell_length_c     4.71505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.48574
_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 0.50000 0.21665 0.50000 1.00000
  Pu2 Pu 0.00000 0.24745 0.50000 1.00000
  Pu3 Pu 0.50000 0.78335 0.50000 1.00000
  Pu4 Pu 0.00000 0.75255 0.50000 1.00000
  Pu5 Pu 0.21665 0.50000 0.50000 1.00000
  Pu6 Pu 0.78335 0.50000 0.50000 1.00000
  Pu7 Pu 0.24745 0.00000 0.50000 1.00000
  Pu8 Pu 0.75255 0.00000 0.50000 1.00000
  Pu9 Pu 0.50000 0.50000 0.00000 1.00000
  Pu10 Pu 0.00000 0.50000 0.00000 1.00000
  Pu11 Pu 0.50000 0.00000 0.00000 1.00000
  Pu12 Pu 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.25160 0.25160 0.00000 1.00000
  Sb2 Sb 0.74840 0.25160 0.00000 1.00000
  Sb3 Sb 0.25160 0.74840 0.00000 1.00000
  Sb4 Sb 0.74840 0.74840 0.00000 1.00000
  F1 F 0.50000 0.50000 0.50000 1.00000
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