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K3Pu3AgTe8

Alexandria ALEX

Alex-ID: agm004697458 · Space group: C2/m (#12)

Basic Information

Formula
K3Pu3AgTe8
Alex-ID
agm004697458
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
568.34
ų
Cell a
8.7348
Å
Cell b
9.0017
Å
Cell c
9.8334
Å
α angle
118.27
°
β angle
90.00
°
γ angle
119.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pu3AgTe8
K
3.00 · 20.0%
Pu
3.00 · 20.0%
Ag
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.8353
eV/atom
Corrected total energy
-86.8168
eV
Raw total energy
-86.8168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
36.1205
Total magnetisation
14.0631
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

K2Pu(AgTe2)2 PuTe3 KPuTe2 K2Te3

Computed at

2022-07-02 22:20:13.235318

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: agm004697458).

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 agm004697458
data_agm004697458
_cell_length_a     8.73482
_cell_length_b     9.00168
_cell_length_c     9.83342
_cell_angle_alpha  118.26729
_cell_angle_beta   90.00000
_cell_angle_gamma  119.02411
_cell_volume       568.33890
_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
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.50000 0.50000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26422 0.52845 0.28851 1.00000
  Te2 Te 0.73578 0.47155 0.71149 1.00000
  Te3 Te 0.70865 0.41729 0.25683 1.00000
  Te4 Te 0.29135 0.58271 0.74317 1.00000
  Te5 Te 0.78858 0.02973 0.31135 1.00000
  Te6 Te 0.21142 0.97027 0.68865 1.00000
  Te7 Te 0.24115 0.02973 0.31135 1.00000
  Te8 Te 0.75885 0.97027 0.68865 1.00000
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