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Sm3PuTc8

Alexandria ALEX

Alex-ID: agm005993391 · Space group: R3m (#160)

Basic Information

Formula
Sm3PuTc8
Alex-ID
agm005993391
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
227.37
ų
Cell a
5.3929
Å
Cell b
5.3929
Å
Cell c
9.5493
Å
α angle
73.60
°
β angle
73.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3PuTc8
Sm
3.00 · 25.0%
Pu
1.00 · 8.3%
Tc
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-111.3819
eV
Raw total energy
-111.3819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2598
Total magnetisation
5.6836
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Sm2PuTc2 Tc SmTc2

Computed at

2023-09-12 22:04:44

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: agm005993391).

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 agm005993391
data_agm005993391
_cell_length_a     5.39291
_cell_length_b     5.39291
_cell_length_c     9.54928
_cell_angle_alpha  73.59814
_cell_angle_beta   73.59812
_cell_angle_gamma  59.99999
_cell_volume       227.37424
_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 0.37520 0.37520 0.87439 1.00000
  Sm2 Sm 0.99947 0.99947 0.00159 1.00000
  Sm3 Sm 0.50065 0.50065 0.49804 1.00000
  Pu1 Pu 0.87531 0.87531 0.37407 1.00000
  Tc1 Tc 0.93703 0.43713 0.18872 1.00000
  Tc2 Tc 0.43814 0.93764 0.68658 1.00000
  Tc3 Tc 0.43713 0.43713 0.18872 1.00000
  Tc4 Tc 0.93764 0.93764 0.68658 1.00000
  Tc5 Tc 0.18736 0.18736 0.43793 1.00000
  Tc6 Tc 0.68731 0.68731 0.93807 1.00000
  Tc7 Tc 0.43713 0.93703 0.18872 1.00000
  Tc8 Tc 0.93764 0.43814 0.68658 1.00000
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