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K3Ce(PuTe3)2

Alexandria ALEX

Alex-ID: agm044235336 · Space group: C2/m (#12)

Basic Information

Formula
K3Ce(PuTe3)2
Alex-ID
agm044235336
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
451.34
ų
Cell a
7.9743
Å
Cell b
7.9743
Å
Cell c
8.6159
Å
α angle
81.13
°
β angle
81.13
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ce(PuTe3)2
K
3.00 · 25.0%
Ce
1.00 · 8.3%
Pu
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.1949
eV/atom
Corrected total energy
-71.0932
eV
Raw total energy
-71.0932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
33.7355
Total magnetisation
11.0001
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

K3Ce2PuTe6 KPuTe2

Computed at

2024-11-10 05:16:59.949756

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: agm044235336).

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 agm044235336
data_agm044235336
_cell_length_a     7.97431
_cell_length_b     7.97431
_cell_length_c     8.61587
_cell_angle_alpha  81.12615
_cell_angle_beta   81.12615
_cell_angle_gamma  119.99903
_cell_volume       451.33750
_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 0.83319 0.16681 0.50000 1.00000
  K2 K 0.16681 0.83319 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.66663 0.33337 0.00000 1.00000
  Pu2 Pu 0.33337 0.66663 0.00000 1.00000
  Te1 Te 0.59559 0.93007 0.20985 1.00000
  Te2 Te 0.73558 0.73558 0.78994 1.00000
  Te3 Te 0.40441 0.06993 0.79015 1.00000
  Te4 Te 0.93007 0.59559 0.20985 1.00000
  Te5 Te 0.26442 0.26442 0.21006 1.00000
  Te6 Te 0.06993 0.40441 0.79015 1.00000
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