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Sm2Pu3Te5

Alexandria ALEX

Alex-ID: agm040854640 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Pu3Te5
Alex-ID
agm040854640
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.49
ų
Cell a
7.7204
Å
Cell b
7.7204
Å
Cell c
10.8579
Å
α angle
61.64
°
β angle
61.64
°
γ angle
33.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Pu3Te5
Sm
2.00 · 20.0%
Pu
3.00 · 30.0%
Te
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-1.2098
eV/atom
Corrected total energy
-80.2494
eV
Raw total energy
-80.2494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
35.4303
Total magnetisation
5.8625
μB

Additional Information

Prototype ID

A2B3C5_176_spg12

Decomposition

Sm3Pu5Te8 SmPuTe2

Computed at

2024-10-15 19:16:13.260873

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: agm040854640).

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 agm040854640
data_agm040854640
_cell_length_a     7.72039
_cell_length_b     7.72039
_cell_length_c     10.85789
_cell_angle_alpha  61.64102
_cell_angle_beta   61.64102
_cell_angle_gamma  33.28950
_cell_volume       308.48924
_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 0.39887 0.39887 0.39769 1.00000
  Sm2 Sm 0.60113 0.60113 0.60231 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.19805 0.19805 0.20102 1.00000
  Pu3 Pu 0.80195 0.80195 0.79898 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.60061 0.60061 0.09890 1.00000
  Te3 Te 0.39939 0.39939 0.90110 1.00000
  Te4 Te 0.79859 0.79859 0.29864 1.00000
  Te5 Te 0.20141 0.20141 0.70136 1.00000
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