K2TeSO10

Alexandria ALEX

Alex-ID: agm005283759 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K2TeSO10

Alex-ID

agm005283759

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

489.44

Å³

Cell a

6.1397

Cell b

6.9173

Cell c

12.9015

α angle

82.89

β angle

80.59

γ angle

65.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2TeSO10

4.00 · 14.3%

2.00 · 7.1%

20.00 · 71.4%

Energy & Stability

Energy above hull

0.4551

eV/atom

Formation energy

-1.2239

eV/atom

Corrected total energy

-152.3793

Raw total energy

-137.0065

Electronic Structure

Indirect band gap

0.0184

Direct band gap

0.0566

DOS at Fermi level

11.1997

Total magnetisation

12.0166

μB

Additional Information

Prototype ID

ABC2D10_46_spg2

Decomposition

K2S2O7 TeO3 K2SO4 KO12

Computed at

2023-05-12 06:35:12.340409

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: agm005283759).

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 agm005283759
data_agm005283759
_cell_length_a     6.13967
_cell_length_b     6.91733
_cell_length_c     12.90145
_cell_angle_alpha  82.88669
_cell_angle_beta   80.59020
_cell_angle_gamma  65.11616
_cell_volume       489.44210
_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 0.94710 0.88668 0.34453 1.00000
  K2 K 0.05290 0.11332 0.65547 1.00000
  K3 K 0.69611 0.59327 0.13909 1.00000
  K4 K 0.30389 0.40673 0.86091 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  S1 S 0.31703 0.24182 0.24921 1.00000
  S2 S 0.68297 0.75818 0.75079 1.00000
  O1 O 0.05917 0.22669 0.04812 1.00000
  O2 O 0.94083 0.77331 0.95188 1.00000
  O3 O 0.27150 0.76374 0.05208 1.00000
  O4 O 0.72850 0.23626 0.94792 1.00000
  O5 O 0.84508 0.93414 0.13477 1.00000
  O6 O 0.15492 0.06586 0.86523 1.00000
  O7 O 0.79619 0.25398 0.46952 1.00000
  O8 O 0.20381 0.74602 0.53048 1.00000
  O9 O 0.73275 0.62911 0.46612 1.00000
  O10 O 0.26725 0.37089 0.53388 1.00000
  O11 O 0.48372 0.58932 0.35300 1.00000
  O12 O 0.51628 0.41068 0.64700 1.00000
  O13 O 0.49822 0.28347 0.16698 1.00000
  O14 O 0.50178 0.71653 0.83302 1.00000
  O15 O 0.42872 0.14871 0.34730 1.00000
  O16 O 0.57128 0.85129 0.65270 1.00000
  O17 O 0.24417 0.07984 0.21608 1.00000
  O18 O 0.75583 0.92016 0.78392 1.00000
  O19 O 0.10828 0.44999 0.26202 1.00000
  O20 O 0.89172 0.55001 0.73798 1.00000

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