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SmPu2Te3

Alexandria ALEX

Alex-ID: agm005651767 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SmPu2Te3
Alex-ID
agm005651767
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
371.10
ų
Cell a
4.3835
Å
Cell b
4.3835
Å
Cell c
22.3003
Å
α angle
90.00
°
β angle
90.00
°
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
0.0238
eV/atom
Formation energy
-1.1804
eV/atom
Corrected total energy
-99.7897
eV
Raw total energy
-99.7897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
45.0987
Total magnetisation
22.8637
μB

Additional Information

Prototype ID

AB2C3_565_spg194

Decomposition

Sm3Pu5Te8 PuTe

Computed at

2023-08-25 06:22:59.044448

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: agm005651767).

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 agm005651767
data_agm005651767
_cell_length_a     4.38352
_cell_length_b     4.38352
_cell_length_c     22.30035
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       371.09766
_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 0.25000 1.00000
  Sm2 Sm 0.00000 0.00000 0.75000 1.00000
  Pu1 Pu 0.33333 0.66667 0.91650 1.00000
  Pu2 Pu 0.66667 0.33333 0.08350 1.00000
  Pu3 Pu 0.66667 0.33333 0.41650 1.00000
  Pu4 Pu 0.33333 0.66667 0.58350 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.33333 0.66667 0.16449 1.00000
  Te3 Te 0.33333 0.66667 0.33551 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  Te5 Te 0.66667 0.33333 0.66449 1.00000
  Te6 Te 0.66667 0.33333 0.83551 1.00000
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