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KVTeO6

Alexandria ALEX

Alex-ID: agm019063535 · Space group: Ima2 (#46)

Basic Information

Formula
KVTeO6
Alex-ID
agm019063535
Elements
4
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
275.78
ų
Cell a
7.1747
Å
Cell b
7.1747
Å
Cell c
7.1747
Å
α angle
120.23
°
β angle
100.84
°
γ angle
107.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVTeO6
K
2.00 · 11.1%
V
2.00 · 11.1%
Te
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9885
eV/atom
Corrected total energy
-122.0173
eV
Raw total energy
-110.2258
eV

Electronic Structure

Indirect band gap
1.8177
eV
Direct band gap
1.9838
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_3_spg74

Decomposition

KVTeO6

Computed at

2024-09-23 02:30:44.757306

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: agm019063535).

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 agm019063535
data_agm019063535
_cell_length_a     7.17467
_cell_length_b     7.17467
_cell_length_c     7.17467
_cell_angle_alpha  120.23158
_cell_angle_beta   100.84405
_cell_angle_gamma  107.96086
_cell_volume       275.77918
_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 0.49221 0.88056 0.11165 1.00000
  K2 K 0.76891 0.38056 0.88835 1.00000
  V1 V 0.06890 0.03790 0.53100 1.00000
  V2 V 0.50690 0.53790 0.46900 1.00000
  Te1 Te 0.99588 0.99588 0.00000 1.00000
  Te2 Te 0.99588 0.49588 0.50000 1.00000
  O1 O 0.08176 0.73986 0.84190 1.00000
  O2 O 0.56074 0.69548 0.36526 1.00000
  O3 O 0.01345 0.09410 0.79670 1.00000
  O4 O 0.69297 0.39335 0.43073 1.00000
  O5 O 0.01345 0.71675 0.41935 1.00000
  O6 O 0.69297 0.76223 0.79962 1.00000
  O7 O 0.89797 0.23986 0.15810 1.00000
  O8 O 0.33022 0.19548 0.63474 1.00000
  O9 O 0.96261 0.89335 0.20038 1.00000
  O10 O 0.29740 0.59410 0.58065 1.00000
  O11 O 0.96261 0.26223 0.56927 1.00000
  O12 O 0.29740 0.21675 0.20330 1.00000
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