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K3Ce2PuTe6

Alexandria ALEX

Alex-ID: agm040258948 · Space group: C2/m (#12)

Basic Information

Formula
K3Ce2PuTe6
Alex-ID
agm040258948
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
457.02
ų
Cell a
10.8327
Å
Cell b
10.8327
Å
Cell c
9.7917
Å
α angle
72.67
°
β angle
107.33
°
γ angle
155.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ce2PuTe6
K
3.00 · 25.0%
Ce
2.00 · 16.7%
Pu
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2739
eV/atom
Corrected total energy
-63.6433
eV
Raw total energy
-63.6433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
26.2808
Total magnetisation
7.0004
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

K3Ce2PuTe6

Computed at

2025-03-29 08:43:09

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: agm040258948).

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 agm040258948
data_agm040258948
_cell_length_a     10.83268
_cell_length_b     10.83268
_cell_length_c     9.79168
_cell_angle_alpha  72.66550
_cell_angle_beta   107.33450
_cell_angle_gamma  155.31411
_cell_volume       457.01718
_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 0.50000 0.00000 1.00000
  K2 K 0.83371 0.16629 0.66644 1.00000
  K3 K 0.16629 0.83371 0.33356 1.00000
  Ce1 Ce 0.83480 0.16520 0.16934 1.00000
  Ce2 Ce 0.16520 0.83480 0.83066 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.34155 0.65845 0.39613 1.00000
  Te2 Te 0.67535 0.32465 0.06251 1.00000
  Te3 Te 0.65845 0.34155 0.60387 1.00000
  Te4 Te 0.00822 0.99178 0.72719 1.00000
  Te5 Te 0.99178 0.00822 0.27281 1.00000
  Te6 Te 0.32465 0.67535 0.93749 1.00000
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