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Pu3Sb2Te

Alexandria ALEX

Alex-ID: agm005758550 · Space group: Immm (#71)

Basic Information

Formula
Pu3Sb2Te
Alex-ID
agm005758550
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
185.32
ų
Cell a
4.4429
Å
Cell b
6.2711
Å
Cell c
7.6817
Å
α angle
114.09
°
β angle
106.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Sb2Te
Pu
3.00 · 50.0%
Sb
2.00 · 33.3%
Te
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.7825
eV/atom
Corrected total energy
-59.0775
eV
Raw total energy
-59.0775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
35.5063
Total magnetisation
-15.9848
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

PuSb2 Pu2SbTe Pu4Sb3

Computed at

2023-08-24 17:29:31.713957

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: agm005758550).

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 agm005758550
data_agm005758550
_cell_length_a     4.44288
_cell_length_b     6.27107
_cell_length_c     7.68173
_cell_angle_alpha  114.09089
_cell_angle_beta   106.80976
_cell_angle_gamma  89.99857
_cell_volume       185.32144
_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 0.33102 0.33101 0.66203 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.66898 0.66899 0.33797 1.00000
  Sb1 Sb 0.66537 0.16537 0.33074 1.00000
  Sb2 Sb 0.33463 0.83463 0.66926 1.00000
  Te1 Te 0.00000 0.50000 0.00000 1.00000
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