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KSm3(PuTe3)2

Alexandria ALEX

Alex-ID: agm004615653 · Space group: C2/m (#12)

Basic Information

Formula
KSm3(PuTe3)2
Alex-ID
agm004615653
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.77
ų
Cell a
4.4584
Å
Cell b
9.1143
Å
Cell c
10.1013
Å
α angle
103.46
°
β angle
102.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSm3(PuTe3)2
K
1.00 · 8.3%
Sm
3.00 · 25.0%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0408
eV/atom
Formation energy
-1.2687
eV/atom
Corrected total energy
-78.0107
eV
Raw total energy
-78.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
27.9829
Total magnetisation
12.0216
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

SmPuTe2 KSmTe2

Computed at

2022-06-27 15:44:13.057962

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: agm004615653).

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 agm004615653
data_agm004615653
_cell_length_a     4.45838
_cell_length_b     9.11427
_cell_length_c     10.10126
_cell_angle_alpha  103.46199
_cell_angle_beta   102.74924
_cell_angle_gamma  90.00000
_cell_volume       388.77229
_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 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.83574 0.17079 0.67148 1.00000
  Sm3 Sm 0.16426 0.82921 0.32852 1.00000
  Pu1 Pu 0.83191 0.66482 0.66382 1.00000
  Pu2 Pu 0.16809 0.33518 0.33618 1.00000
  Te1 Te 0.32817 0.91492 0.65635 1.00000
  Te2 Te 0.66650 0.58150 0.33300 1.00000
  Te3 Te 0.67183 0.08508 0.34365 1.00000
  Te4 Te 0.00129 0.26339 0.00257 1.00000
  Te5 Te 0.99871 0.73661 0.99743 1.00000
  Te6 Te 0.33350 0.41850 0.66700 1.00000
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