KTe2(HO2)3

Alexandria ALEX

Alex-ID: agm007754100 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula

KTe2(HO2)3

Alex-ID

agm007754100

Elements

Sites

Space group

Pc (#7)

Crystal system

monoclinic

Volume

345.24

Å³

Cell a

6.0573

Cell b

4.9899

Cell c

12.2727

α angle

68.54

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

KTe2(HO2)3

2.00 · 8.3%

4.00 · 16.7%

6.00 · 25.0%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0355

eV/atom

Formation energy

-1.5352

eV/atom

Corrected total energy

-130.5518

Raw total energy

-122.1243

Electronic Structure

Indirect band gap

3.5661

Direct band gap

3.6582

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_57_spg7

Decomposition

K2Te4O9 H2O

Computed at

2024-04-07 05:58:39

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: agm007754100).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007754100
data_agm007754100
_cell_length_a     6.05733
_cell_length_b     4.98992
_cell_length_c     12.27272
_cell_angle_alpha  68.54077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       345.23541
_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 0.74562 0.00858 0.00188 1.00000
  K2 K 0.25438 0.00858 0.50188 1.00000
  Te1 Te 0.78845 0.66626 0.34399 1.00000
  Te2 Te 0.29627 0.33032 0.15787 1.00000
  Te3 Te 0.21155 0.66626 0.84399 1.00000
  Te4 Te 0.70373 0.33032 0.65787 1.00000
  H1 H 0.23969 0.97876 0.98583 1.00000
  H2 H 0.24765 0.80249 0.30087 1.00000
  H3 H 0.75101 0.19671 0.20093 1.00000
  H4 H 0.76031 0.97876 0.48583 1.00000
  H5 H 0.75235 0.80249 0.80087 1.00000
  H6 H 0.24899 0.19671 0.70093 1.00000
  O1 O 0.41299 0.45953 0.65893 1.00000
  O2 O 0.32100 0.22723 0.02265 1.00000
  O3 O 0.87015 0.03810 0.21922 1.00000
  O4 O 0.37085 0.95362 0.28248 1.00000
  O5 O 0.83413 0.80298 0.47566 1.00000
  O6 O 0.92322 0.53539 0.84970 1.00000
  O7 O 0.58701 0.45953 0.15893 1.00000
  O8 O 0.67900 0.22723 0.52265 1.00000
  O9 O 0.12985 0.03810 0.71922 1.00000
  O10 O 0.62915 0.95362 0.78248 1.00000
  O11 O 0.16587 0.80298 0.97566 1.00000
  O12 O 0.07678 0.53539 0.34970 1.00000

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