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KB2TeO8

Alexandria ALEX

Alex-ID: agm004884537 · Space group: C2/m (#12)

Basic Information

Formula
KB2TeO8
Alex-ID
agm004884537
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.85
ų
Cell a
4.7170
Å
Cell b
4.7170
Å
Cell c
7.3217
Å
α angle
69.33
°
β angle
69.33
°
γ angle
67.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KB2TeO8
K
1.00 · 8.3%
B
2.00 · 16.7%
Te
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-1.8968
eV/atom
Corrected total energy
-80.0260
eV
Raw total energy
-74.4077
eV

Electronic Structure

Indirect band gap
0.3656
eV
Direct band gap
0.4735
eV
DOS at Fermi level
0.0125
Total magnetisation
1.0077
μB

Additional Information

Prototype ID

ABC2D8_209_spg12

Decomposition

KO12 TeO3 KB5O8 K(TeO3)2

Computed at

2022-08-10 07:00:40.100328

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: agm004884537).

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 agm004884537
data_agm004884537
_cell_length_a     4.71701
_cell_length_b     4.71701
_cell_length_c     7.32168
_cell_angle_alpha  69.32509
_cell_angle_beta   69.32509
_cell_angle_gamma  66.99698
_cell_volume       135.85145
_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
  B1 B 0.55568 0.55568 0.19576 1.00000
  B2 B 0.44432 0.44432 0.80424 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.78531 0.31561 0.79038 1.00000
  O2 O 0.74258 0.74258 0.04660 1.00000
  O3 O 0.58146 0.58146 0.41376 1.00000
  O4 O 0.41854 0.41854 0.58624 1.00000
  O5 O 0.25742 0.25742 0.95340 1.00000
  O6 O 0.31561 0.78531 0.79038 1.00000
  O7 O 0.68439 0.21469 0.20962 1.00000
  O8 O 0.21469 0.68439 0.20962 1.00000
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