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Pr3Sm4PuTe8

Alexandria ALEX

Alex-ID: agm044375505 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Sm4PuTe8
Alex-ID
agm044375505
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
507.52
ų
Cell a
8.9514
Å
Cell b
8.9514
Å
Cell c
8.9514
Å
α angle
60.03
°
β angle
60.03
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Sm4PuTe8
Pr
3.00 · 18.8%
Sm
4.00 · 25.0%
Pu
1.00 · 6.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-1.3734
eV/atom
Corrected total energy
-94.6852
eV
Raw total energy
-94.6852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.7785
Total magnetisation
-6.0777
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Pr2PuTe3 SmTe PrTe

Computed at

2025-03-09 08:54:25

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: agm044375505).

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 agm044375505
data_agm044375505
_cell_length_a     8.95139
_cell_length_b     8.95139
_cell_length_c     8.95139
_cell_angle_alpha  60.02980
_cell_angle_beta   60.02980
_cell_angle_gamma  60.02980
_cell_volume       507.51657
_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
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75078 0.24475 0.75078 1.00000
  Te2 Te 0.24475 0.75078 0.75078 1.00000
  Te3 Te 0.75231 0.75231 0.75231 1.00000
  Te4 Te 0.75078 0.75078 0.24475 1.00000
  Te5 Te 0.24922 0.24922 0.75525 1.00000
  Te6 Te 0.24769 0.24769 0.24769 1.00000
  Te7 Te 0.75525 0.24922 0.24922 1.00000
  Te8 Te 0.24922 0.75525 0.24922 1.00000
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