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K3Sm3PuTe8

Alexandria ALEX

Alex-ID: agm004700436 · Space group: R-3m (#166)

Basic Information

Formula
K3Sm3PuTe8
Alex-ID
agm004700436
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
593.32
ų
Cell a
9.0414
Å
Cell b
9.0414
Å
Cell c
9.8728
Å
α angle
117.24
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Sm3PuTe8
K
3.00 · 20.0%
Sm
3.00 · 20.0%
Pu
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-1.2709
eV/atom
Corrected total energy
-76.0067
eV
Raw total energy
-76.0067
eV

Electronic Structure

Indirect band gap
0.0143
eV
Direct band gap
0.0545
eV
DOS at Fermi level
14.0170
Total magnetisation
3.9878
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

PuTe2 KSmTe2

Computed at

2023-02-08 17:13:46.237204

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: agm004700436).

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 agm004700436
data_agm004700436
_cell_length_a     9.04145
_cell_length_b     9.04141
_cell_length_c     9.87276
_cell_angle_alpha  117.24183
_cell_angle_beta   89.99988
_cell_angle_gamma  120.00102
_cell_volume       593.32392
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26234 0.52468 0.28709 1.00000
  Te2 Te 0.73766 0.47532 0.71291 1.00000
  Te3 Te 0.76711 0.53422 0.29331 1.00000
  Te4 Te 0.23289 0.46578 0.70669 1.00000
  Te5 Te 0.76714 0.02612 0.29331 1.00000
  Te6 Te 0.23286 0.97388 0.70669 1.00000
  Te7 Te 0.25899 0.02613 0.29332 1.00000
  Te8 Te 0.74101 0.97387 0.70668 1.00000
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