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SmPu4Te5

Alexandria ALEX

Alex-ID: agm060580337 · Space group: I4/m (#87)

Basic Information

Formula
SmPu4Te5
Alex-ID
agm060580337
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
308.66
ų
Cell a
7.6832
Å
Cell b
7.6832
Å
Cell c
7.6832
Å
α angle
99.60
°
β angle
99.60
°
γ angle
131.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu4Te5
Sm
1.00 · 10.0%
Pu
4.00 · 40.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.1546
eV/atom
Corrected total energy
-89.3056
eV
Raw total energy
-89.3056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
45.4060
Total magnetisation
23.4741
μB

Additional Information

Prototype ID

AB4C5_74_spg2

Decomposition

Sm3Pu5Te8 PuTe

Computed at

2024-10-02 09:49:26.012626

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: agm060580337).

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 agm060580337
data_agm060580337
_cell_length_a     7.68323
_cell_length_b     7.68323
_cell_length_c     7.68323
_cell_angle_alpha  99.59962
_cell_angle_beta   99.59962
_cell_angle_gamma  131.79564
_cell_volume       308.65974
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.60076 0.20065 0.80142 1.00000
  Pu2 Pu 0.20065 0.39924 0.59989 1.00000
  Pu3 Pu 0.79935 0.60076 0.40011 1.00000
  Pu4 Pu 0.39924 0.79935 0.19858 1.00000
  Te1 Te 0.10034 0.69835 0.79869 1.00000
  Te2 Te 0.69835 0.89966 0.59801 1.00000
  Te3 Te 0.30165 0.10034 0.40199 1.00000
  Te4 Te 0.89966 0.30165 0.20131 1.00000
  Te5 Te 0.50000 0.50000 0.00000 1.00000
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