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KUTe4

Alexandria ALEX

Alex-ID: agm005776136 · Space group: P4/nbm (#125)

Basic Information

Formula
KUTe4
Alex-ID
agm005776136
Elements
3
Sites
12
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
418.51
ų
Cell a
6.8687
Å
Cell b
6.8687
Å
Cell c
8.8707
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KUTe4
K
2.00 · 16.7%
U
2.00 · 16.7%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.6235
eV/atom
Corrected total energy
-57.3957
eV
Raw total energy
-57.3957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
16.4394
Total magnetisation
5.8906
μB

Additional Information

Prototype ID

ABC4_1951_spg30

Decomposition

UTe3 K2UTe3 K2Te5

Computed at

2023-07-28 17:09:01.620190

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: agm005776136).

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 agm005776136
data_agm005776136
_cell_length_a     6.86871
_cell_length_b     6.86871
_cell_length_c     8.87073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       418.51354
_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 0.50000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.65124 0.84876 0.20417 1.00000
  Te2 Te 0.15124 0.65124 0.20417 1.00000
  Te3 Te 0.84876 0.34876 0.20417 1.00000
  Te4 Te 0.65124 0.15124 0.79583 1.00000
  Te5 Te 0.34876 0.84876 0.79583 1.00000
  Te6 Te 0.34876 0.15124 0.20417 1.00000
  Te7 Te 0.84876 0.65124 0.79583 1.00000
  Te8 Te 0.15124 0.34876 0.79583 1.00000
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