Navigation

HEAS Data Platform · Materials Science Database

SrPu4Te5

Alexandria ALEX

Alex-ID: agm006100970 · Space group: I4/mmm (#139)

Basic Information

Formula
SrPu4Te5
Alex-ID
agm006100970
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
321.82
ų
Cell a
4.4853
Å
Cell b
4.4853
Å
Cell c
16.3086
Å
α angle
97.90
°
β angle
97.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPu4Te5
Sr
1.00 · 10.0%
Pu
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-1.1640
eV/atom
Corrected total energy
-86.3652
eV
Raw total energy
-86.3652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
50.9390
Total magnetisation
0.0107
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

PuTe SrTe

Computed at

2023-10-18 05:39:36

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: agm006100970).

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 agm006100970
data_agm006100970
_cell_length_a     4.48525
_cell_length_b     4.48525
_cell_length_c     16.30857
_cell_angle_alpha  97.90391
_cell_angle_beta   97.90391
_cell_angle_gamma  90.00001
_cell_volume       321.82378
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.39882 0.39882 0.79763 1.00000
  Pu2 Pu 0.79813 0.79813 0.59626 1.00000
  Pu3 Pu 0.20187 0.20187 0.40374 1.00000
  Pu4 Pu 0.60118 0.60118 0.20237 1.00000
  Te1 Te 0.10247 0.10247 0.20493 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.89753 0.89753 0.79507 1.00000
  Te4 Te 0.29963 0.29963 0.59926 1.00000
  Te5 Te 0.70037 0.70037 0.40074 1.00000
Get direct link