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K5U3Te8

Alexandria ALEX

Alex-ID: agm009352624 · Space group: R-3m (#166)

Basic Information

Formula
K5U3Te8
Alex-ID
agm009352624
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
609.99
ų
Cell a
9.7583
Å
Cell b
9.7583
Å
Cell c
9.7583
Å
α angle
56.90
°
β angle
56.90
°
γ angle
56.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5U3Te8
K
5.00 · 31.3%
U
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.9040
eV/atom
Corrected total energy
-78.9724
eV
Raw total energy
-78.9724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7396
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

K2(UTe2)3 K2UTe3 U2Te

Computed at

2024-04-22 13:45:46.286716

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: agm009352624).

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 agm009352624
data_agm009352624
_cell_length_a     9.75826
_cell_length_b     9.75826
_cell_length_c     9.75826
_cell_angle_alpha  56.89530
_cell_angle_beta   56.89530
_cell_angle_gamma  56.89530
_cell_volume       609.99449
_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 0.00000 0.50000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  K5 K 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.78955 0.25043 0.25043 1.00000
  Te2 Te 0.25043 0.78955 0.25043 1.00000
  Te3 Te 0.25043 0.25043 0.78955 1.00000
  Te4 Te 0.76406 0.76406 0.76406 1.00000
  Te5 Te 0.21045 0.74957 0.74957 1.00000
  Te6 Te 0.74957 0.21045 0.74957 1.00000
  Te7 Te 0.74957 0.74957 0.21045 1.00000
  Te8 Te 0.23594 0.23594 0.23594 1.00000
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