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SmPu2Te3

Alexandria ALEX

Alex-ID: agm017997159 · Space group: C2/m (#12)

Basic Information

Formula
SmPu2Te3
Alex-ID
agm017997159
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.40
ų
Cell a
7.6531
Å
Cell b
7.6531
Å
Cell c
7.7352
Å
α angle
80.51
°
β angle
80.51
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu2Te3
Sm
2.00 · 16.7%
Pu
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.1906
eV/atom
Corrected total energy
-99.9124
eV
Raw total energy
-99.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
47.1313
Total magnetisation
-11.6959
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Sm3Pu5Te8 PuTe

Computed at

2024-09-25 07:37:40.242067

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: agm017997159).

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 agm017997159
data_agm017997159
_cell_length_a     7.65307
_cell_length_b     7.65307
_cell_length_c     7.73525
_cell_angle_alpha  80.51285
_cell_angle_beta   80.51285
_cell_angle_gamma  120.00489
_cell_volume       370.39945
_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 0.33352 0.66648 0.00000 1.00000
  Sm2 Sm 0.66648 0.33352 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.16760 0.83240 0.50000 1.00000
  Pu4 Pu 0.83240 0.16760 0.50000 1.00000
  Te1 Te 0.24848 0.24848 0.25202 1.00000
  Te2 Te 0.75152 0.75152 0.74798 1.00000
  Te3 Te 0.91626 0.58370 0.25138 1.00000
  Te4 Te 0.58370 0.91626 0.25138 1.00000
  Te5 Te 0.41630 0.08374 0.74862 1.00000
  Te6 Te 0.08374 0.41630 0.74862 1.00000
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