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Pu(CrSb3)4

Alexandria ALEX

Alex-ID: agm022425962 · Space group: Im-3 (#204)

Basic Information

Formula
Pu(CrSb3)4
Alex-ID
agm022425962
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
425.31
ų
Cell a
8.2056
Å
Cell b
8.2056
Å
Cell c
8.2056
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CrSb3)4
Pu
1.00 · 5.9%
Cr
4.00 · 23.5%
Sb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.0387
eV/atom
Corrected total energy
-102.9513
eV
Raw total energy
-102.9513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5143
Total magnetisation
3.9766
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Sb Cr PuSb2

Computed at

2024-11-09 16:38:22.488888

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: agm022425962).

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 agm022425962
data_agm022425962
_cell_length_a     8.20561
_cell_length_b     8.20561
_cell_length_c     8.20561
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       425.31474
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.84619 0.18344 0.33725 1.00000
  Sb2 Sb 0.66275 0.15381 0.81656 1.00000
  Sb3 Sb 0.50894 0.66275 0.84619 1.00000
  Sb4 Sb 0.66275 0.84619 0.50894 1.00000
  Sb5 Sb 0.49106 0.33725 0.15381 1.00000
  Sb6 Sb 0.33725 0.84619 0.18344 1.00000
  Sb7 Sb 0.18344 0.33725 0.84619 1.00000
  Sb8 Sb 0.81656 0.66275 0.15381 1.00000
  Sb9 Sb 0.33725 0.15381 0.49106 1.00000
  Sb10 Sb 0.84619 0.50894 0.66275 1.00000
  Sb11 Sb 0.15381 0.49106 0.33725 1.00000
  Sb12 Sb 0.15381 0.81656 0.66275 1.00000
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