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KSb(TeO4)2

Alexandria ALEX

Alex-ID: agm004874589 · Space group: C2/m (#12)

Basic Information

Formula
KSb(TeO4)2
Alex-ID
agm004874589
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.03
ų
Cell a
5.2636
Å
Cell b
5.2635
Å
Cell c
7.3269
Å
α angle
77.93
°
β angle
77.94
°
γ angle
76.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSb(TeO4)2
K
1.00 · 8.3%
Sb
1.00 · 8.3%
Te
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2495
eV/atom
Formation energy
-1.5160
eV/atom
Corrected total energy
-69.3656
eV
Raw total energy
-63.7473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1265
eV
DOS at Fermi level
3.0809
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_319_spg2

Decomposition

KSbTeO6 TeO2

Computed at

2023-01-03 16:24:56.208950

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: agm004874589).

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 agm004874589
data_agm004874589
_cell_length_a     5.26358
_cell_length_b     5.26351
_cell_length_c     7.32687
_cell_angle_alpha  77.93420
_cell_angle_beta   77.93663
_cell_angle_gamma  76.17591
_cell_volume       190.03290
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.44933 0.44931 0.73571 1.00000
  Te2 Te 0.55067 0.55069 0.26429 1.00000
  O1 O 0.20249 0.76412 0.20603 1.00000
  O2 O 0.74946 0.74961 0.05105 1.00000
  O3 O 0.76424 0.20257 0.20601 1.00000
  O4 O 0.79751 0.23588 0.79397 1.00000
  O5 O 0.25054 0.25039 0.94895 1.00000
  O6 O 0.23576 0.79743 0.79399 1.00000
  O7 O 0.65552 0.65566 0.47485 1.00000
  O8 O 0.34448 0.34434 0.52515 1.00000
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