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Pu5SbTe4

Alexandria ALEX

Alex-ID: agm003660193 · Space group: I4/m (#87)

Basic Information

Formula
Pu5SbTe4
Alex-ID
agm003660193
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
310.73
ų
Cell a
6.2858
Å
Cell b
7.7014
Å
Cell c
7.7014
Å
α angle
80.41
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu5SbTe4
Pu
5.00 · 50.0%
Sb
1.00 · 10.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0057
eV/atom
Corrected total energy
-98.4053
eV
Raw total energy
-98.4053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
57.8932
Total magnetisation
28.7216
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Pu5SbTe4

Computed at

2022-04-08 00:51:13.256714

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: agm003660193).

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 agm003660193
data_agm003660193
_cell_length_a     6.28579
_cell_length_b     7.70141
_cell_length_c     7.70141
_cell_angle_alpha  80.41328
_cell_angle_beta   65.91488
_cell_angle_gamma  65.91488
_cell_volume       310.73092
_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 0.90092 0.39766 0.80258 1.00000
  Pu2 Pu 0.29857 0.80258 0.60234 1.00000
  Pu3 Pu 0.70349 0.19742 0.39766 1.00000
  Pu4 Pu 0.10115 0.60234 0.19742 1.00000
  Pu5 Pu 0.50101 0.00000 0.00000 1.00000
  Sb1 Sb 0.00101 0.00000 0.00000 1.00000
  Te1 Te 0.40209 0.40013 0.79775 1.00000
  Te2 Te 0.80223 0.79775 0.59987 1.00000
  Te3 Te 0.19985 0.20225 0.40013 1.00000
  Te4 Te 0.59998 0.59987 0.20225 1.00000
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