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K2PuTe3

Alexandria ALEX

Alex-ID: agm005758748 · Space group: C2/m (#12)

Basic Information

Formula
K2PuTe3
Alex-ID
agm005758748
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.45
ų
Cell a
8.1158
Å
Cell b
8.1158
Å
Cell c
8.5830
Å
α angle
99.21
°
β angle
99.21
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2PuTe3
K
4.00 · 33.3%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-1.0045
eV/atom
Corrected total energy
-63.9761
eV
Raw total energy
-63.9761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
20.1310
Total magnetisation
7.9949
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

KPuTe2 KTe

Computed at

2023-08-18 23:09:18.437467

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: agm005758748).

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 agm005758748
data_agm005758748
_cell_length_a     8.11580
_cell_length_b     8.11581
_cell_length_c     8.58295
_cell_angle_alpha  99.21281
_cell_angle_beta   99.21268
_cell_angle_gamma  120.06607
_cell_volume       463.44860
_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 0.83334 0.16665 0.50000 1.00000
  K2 K 0.33333 0.66667 0.00000 1.00000
  K3 K 0.17870 0.82130 0.50000 1.00000
  K4 K 0.48797 0.51203 0.50000 1.00000
  Pu1 Pu 0.00089 0.99911 1.00000 1.00000
  Pu2 Pu 0.66578 0.33422 1.00000 1.00000
  Te1 Te 0.63135 0.96469 0.79102 1.00000
  Te2 Te 0.03531 0.36865 0.20898 1.00000
  Te3 Te 0.89072 0.59475 0.78839 1.00000
  Te4 Te 0.26141 0.22405 0.78838 1.00000
  Te5 Te 0.40525 0.10928 0.21161 1.00000
  Te6 Te 0.77595 0.73859 0.21161 1.00000
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