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PuSb3Pt

Alexandria ALEX

Alex-ID: agm070551900 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
PuSb3Pt
Alex-ID
agm070551900
Elements
3
Sites
20
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
486.21
ų
Cell a
6.1786
Å
Cell b
6.2568
Å
Cell c
12.5771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSb3Pt
Pu
4.00 · 20.0%
Sb
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.4722
eV/atom
Corrected total energy
-140.5917
eV
Raw total energy
-140.5917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
46.3887
Total magnetisation
20.9107
μB

Additional Information

Prototype ID

ABC3_4714_spg57

Decomposition

PuSbPt PuSb2 Sb2Pt

Computed at

2024-08-04 21:49:18.489367

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: agm070551900).

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 agm070551900
data_agm070551900
_cell_length_a     6.17862
_cell_length_b     6.25675
_cell_length_c     12.57709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       486.20687
_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 0.25000 0.99711 0.19067 1.00000
  Pu2 Pu 0.75000 0.00289 0.80933 1.00000
  Pu3 Pu 0.25000 0.49711 0.80933 1.00000
  Pu4 Pu 0.75000 0.50289 0.19067 1.00000
  Sb1 Sb 0.50000 0.75000 0.99809 1.00000
  Sb2 Sb 0.00000 0.25000 0.00191 1.00000
  Sb3 Sb 0.50000 0.25000 0.00191 1.00000
  Sb4 Sb 0.00000 0.75000 0.99809 1.00000
  Sb5 Sb 0.75000 0.61394 0.43265 1.00000
  Sb6 Sb 0.25000 0.38606 0.56735 1.00000
  Sb7 Sb 0.75000 0.11394 0.56735 1.00000
  Sb8 Sb 0.25000 0.88606 0.43265 1.00000
  Sb9 Sb 0.75000 0.00362 0.25435 1.00000
  Sb10 Sb 0.25000 0.99638 0.74565 1.00000
  Sb11 Sb 0.75000 0.50362 0.74565 1.00000
  Sb12 Sb 0.25000 0.49638 0.25435 1.00000
  Pt1 Pt 0.00000 0.75000 0.59883 1.00000
  Pt2 Pt 0.50000 0.25000 0.40117 1.00000
  Pt3 Pt 0.00000 0.25000 0.40117 1.00000
  Pt4 Pt 0.50000 0.75000 0.59883 1.00000
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