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K2U3Te8

Alexandria ALEX

Alex-ID: agm005641612 · Space group: Cmmm (#65)

Basic Information

Formula
K2U3Te8
Alex-ID
agm005641612
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
485.70
ų
Cell a
10.2563
Å
Cell b
10.2563
Å
Cell c
5.2293
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2U3Te8
K
2.00 · 15.4%
U
3.00 · 23.1%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.6636
eV/atom
Corrected total energy
-69.8293
eV
Raw total energy
-69.8293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.4377
Total magnetisation
4.4902
μB

Additional Information

Prototype ID

A2B3C8_199_spg65

Decomposition

UTe3 K2UTe3 UTe2

Computed at

2023-06-20 16:07:36.426071

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: agm005641612).

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 agm005641612
data_agm005641612
_cell_length_a     10.25627
_cell_length_b     10.25627
_cell_length_c     5.22935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.99766
_cell_volume       485.70240
_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 0.74448 0.25552 0.50000 1.00000
  K2 K 0.25552 0.74448 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.27810 0.27810 0.00000 1.00000
  U3 U 0.72190 0.72190 0.00000 1.00000
  Te1 Te 0.39183 0.60817 0.00000 1.00000
  Te2 Te 0.60817 0.39183 0.00000 1.00000
  Te3 Te 0.90259 0.09741 0.00000 1.00000
  Te4 Te 0.09741 0.90259 0.00000 1.00000
  Te5 Te 0.86169 0.65846 0.50000 1.00000
  Te6 Te 0.34154 0.13831 0.50000 1.00000
  Te7 Te 0.65846 0.86169 0.50000 1.00000
  Te8 Te 0.13831 0.34154 0.50000 1.00000
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