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KU(TeO4)2

Alexandria ALEX

Alex-ID: agm005246271 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KU(TeO4)2
Alex-ID
agm005246271
Elements
4
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
426.77
ų
Cell a
6.0005
Å
Cell b
6.0005
Å
Cell c
11.9988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
98.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU(TeO4)2
K
2.00 · 8.3%
U
2.00 · 8.3%
Te
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-2.2583
eV/atom
Corrected total energy
-170.8768
eV
Raw total energy
-159.6401
eV

Electronic Structure

Indirect band gap
0.1061
eV
Direct band gap
0.3505
eV
DOS at Fermi level
1.7905
Total magnetisation
1.9921
μB

Additional Information

Prototype ID

ABC2D8_1037_spg63

Decomposition

K2U3(TeO7)2 K(TeO3)2 TeO2

Computed at

2023-05-10 02:50:04.589860

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: agm005246271).

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 agm005246271
data_agm005246271
_cell_length_a     6.00045
_cell_length_b     6.00045
_cell_length_c     11.99877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.94319
_cell_volume       426.76885
_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 0.50000 0.50000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.92164 0.58589 0.75000 1.00000
  Te2 Te 0.58589 0.92164 0.25000 1.00000
  Te3 Te 0.07836 0.41411 0.25000 1.00000
  Te4 Te 0.41411 0.07836 0.75000 1.00000
  O1 O 0.80284 0.19716 0.53370 1.00000
  O2 O 0.19716 0.80284 0.46630 1.00000
  O3 O 0.80284 0.19716 0.96630 1.00000
  O4 O 0.19716 0.80284 0.03370 1.00000
  O5 O 0.82985 0.75854 0.63094 1.00000
  O6 O 0.75854 0.82985 0.36906 1.00000
  O7 O 0.82985 0.75854 0.86906 1.00000
  O8 O 0.75854 0.82985 0.13094 1.00000
  O9 O 0.17015 0.24146 0.36906 1.00000
  O10 O 0.24146 0.17015 0.63094 1.00000
  O11 O 0.17015 0.24146 0.13094 1.00000
  O12 O 0.24146 0.17015 0.86906 1.00000
  O13 O 0.60222 0.39778 0.75000 1.00000
  O14 O 0.39778 0.60222 0.25000 1.00000
  O15 O 0.24693 0.75307 0.75000 1.00000
  O16 O 0.75307 0.24693 0.25000 1.00000
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