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K2Li2PuTe4

Alexandria ALEX

Alex-ID: agm004564201 · Space group: C2/m (#12)

Basic Information

Formula
K2Li2PuTe4
Alex-ID
agm004564201
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.19
ų
Cell a
4.5758
Å
Cell b
8.3220
Å
Cell c
8.5275
Å
α angle
109.12
°
β angle
105.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Li2PuTe4
K
2.00 · 22.2%
Li
2.00 · 22.2%
Pu
1.00 · 11.1%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-1.0151
eV/atom
Corrected total energy
-42.0667
eV
Raw total energy
-42.0667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
13.1633
Total magnetisation
3.9810
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

K2Te3 KPuTe2 Li2Te KLiTe

Computed at

2022-06-20 08:15:47.908061

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: agm004564201).

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 agm004564201
data_agm004564201
_cell_length_a     4.57580
_cell_length_b     8.32205
_cell_length_c     8.52753
_cell_angle_alpha  109.11549
_cell_angle_beta   105.56286
_cell_angle_gamma  90.00000
_cell_volume       294.19359
_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 0.13746 0.56497 0.27493 1.00000
  K2 K 0.86254 0.43503 0.72507 1.00000
  Li1 Li 0.68182 0.99091 0.36364 1.00000
  Li2 Li 0.31818 0.00909 0.63636 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.19772 0.18497 0.39544 1.00000
  Te2 Te 0.80228 0.81503 0.60456 1.00000
  Te3 Te 0.51380 0.76132 0.02760 1.00000
  Te4 Te 0.48620 0.23868 0.97240 1.00000
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