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KTc2TeO8

Alexandria ALEX

Alex-ID: agm004884833 · Space group: C2/m (#12)

Basic Information

Formula
KTc2TeO8
Alex-ID
agm004884833
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.89
ų
Cell a
5.3034
Å
Cell b
5.3034
Å
Cell c
7.5419
Å
α angle
77.16
°
β angle
77.16
°
γ angle
75.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTc2TeO8
K
1.00 · 8.3%
Tc
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2040
eV/atom
Formation energy
-1.7248
eV/atom
Corrected total energy
-85.3388
eV
Raw total energy
-79.7205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_319_spg2

Decomposition

TcO2 KTcO4 TeO2

Computed at

2023-01-03 17:45:32.860778

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: agm004884833).

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 agm004884833
data_agm004884833
_cell_length_a     5.30343
_cell_length_b     5.30343
_cell_length_c     7.54192
_cell_angle_alpha  77.16470
_cell_angle_beta   77.16470
_cell_angle_gamma  75.23049
_cell_volume       196.88677
_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 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.55375 0.55375 0.27224 1.00000
  Tc2 Tc 0.44625 0.44625 0.72776 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77730 0.29969 0.77091 1.00000
  O2 O 0.74403 0.74403 0.07308 1.00000
  O3 O 0.65269 0.65269 0.45638 1.00000
  O4 O 0.34731 0.34731 0.54362 1.00000
  O5 O 0.25597 0.25597 0.92692 1.00000
  O6 O 0.29969 0.77730 0.77091 1.00000
  O7 O 0.70031 0.22270 0.22909 1.00000
  O8 O 0.22270 0.70031 0.22909 1.00000
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