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HEAS Data Platform · Materials Science Database

KThTeO5

Alexandria ALEX

Alex-ID: agm005065130 · Space group: C2/c (#15)

Basic Information

Formula
KThTeO5
Alex-ID
agm005065130
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
318.75
ų
Cell a
6.5350
Å
Cell b
6.5350
Å
Cell c
8.5879
Å
α angle
106.15
°
β angle
106.15
°
γ angle
103.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KThTeO5
K
2.00 · 12.5%
Th
2.00 · 12.5%
Te
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-2.5303
eV/atom
Corrected total energy
-113.3988
eV
Raw total energy
-106.3759
eV

Electronic Structure

Indirect band gap
0.1101
eV
Direct band gap
0.1600
eV
DOS at Fermi level
2.7819
Total magnetisation
1.9372
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

K2ThTeO6 K2Te4O9 K(TeO3)2 ThO2

Computed at

2022-07-13 02:01:20.887385

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: agm005065130).

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 agm005065130
data_agm005065130
_cell_length_a     6.53497
_cell_length_b     6.53497
_cell_length_c     8.58787
_cell_angle_alpha  106.15258
_cell_angle_beta   106.15258
_cell_angle_gamma  103.42575
_cell_volume       318.75005
_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 0.32110 0.67890 0.25000 1.00000
  K2 K 0.67890 0.32110 0.75000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.68953 0.31047 0.25000 1.00000
  Te2 Te 0.31047 0.68953 0.75000 1.00000
  O1 O 0.04896 0.95104 0.25000 1.00000
  O2 O 0.95104 0.04896 0.75000 1.00000
  O3 O 0.86210 0.30833 0.09172 1.00000
  O4 O 0.13790 0.69167 0.90828 1.00000
  O5 O 0.69167 0.13790 0.40828 1.00000
  O6 O 0.30833 0.86210 0.59172 1.00000
  O7 O 0.75203 0.61693 0.38806 1.00000
  O8 O 0.24797 0.38307 0.61194 1.00000
  O9 O 0.38307 0.24797 0.11194 1.00000
  O10 O 0.61693 0.75203 0.88806 1.00000
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