K6Rb2TeO3
Alexandria ALEXAlex-ID: agm071069262 · Space group: P4_332 (#212)
Basic Information
Formula
K6Rb2TeO3
Alex-ID
agm071069262
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,933.42
ų
Cell a
12.4578
Å
Cell b
12.4578
Å
Cell c
12.4578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6Rb2TeO3
K
24.00 · 50.0%
Rb
8.00 · 16.7%
Te
4.00 · 8.3%
O
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0627
eV/atom
Formation energy
-1.1295
eV/atom
Corrected total energy
-160.4746
eV
Raw total energy
-152.0471
eV
Electronic Structure
Indirect band gap
0.5360
eV
Direct band gap
0.5401
eV
DOS at Fermi level
-1.8498
Total magnetisation
-1.2149
μB
Additional Information
Prototype ID
AB2C3D6_632_spg212
Decomposition
K2O Rb2Te
Computed at
2024-08-18 14:51:53.100248
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: agm071069262).
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 agm071069262
data_agm071069262
_cell_length_a 12.45781
_cell_length_b 12.45781
_cell_length_c 12.45781
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1933.41647
_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 0.46197 0.85723 0.91939 1.00000
K2 K 0.03803 0.14277 0.41939 1.00000
K3 K 0.53803 0.35723 0.58061 1.00000
K4 K 0.96197 0.64277 0.08061 1.00000
K5 K 0.91939 0.46197 0.85723 1.00000
K6 K 0.41939 0.03803 0.14277 1.00000
K7 K 0.58061 0.53803 0.35723 1.00000
K8 K 0.08061 0.96197 0.64277 1.00000
K9 K 0.85723 0.91939 0.46197 1.00000
K10 K 0.14277 0.41939 0.03803 1.00000
K11 K 0.35723 0.58061 0.53803 1.00000
K12 K 0.64277 0.08061 0.96197 1.00000
K13 K 0.10723 0.21197 0.83061 1.00000
K14 K 0.39277 0.78803 0.33061 1.00000
K15 K 0.60723 0.28803 0.16939 1.00000
K16 K 0.89277 0.71197 0.66939 1.00000
K17 K 0.71197 0.66939 0.89277 1.00000
K18 K 0.28803 0.16939 0.60723 1.00000
K19 K 0.78803 0.33061 0.39277 1.00000
K20 K 0.21197 0.83061 0.10723 1.00000
K21 K 0.16939 0.60723 0.28803 1.00000
K22 K 0.66939 0.89277 0.71197 1.00000
K23 K 0.83061 0.10723 0.21197 1.00000
K24 K 0.33061 0.39277 0.78803 1.00000
Rb1 Rb 0.36020 0.36020 0.36020 1.00000
Rb2 Rb 0.13980 0.63980 0.86020 1.00000
Rb3 Rb 0.63980 0.86020 0.13980 1.00000
Rb4 Rb 0.86020 0.13980 0.63980 1.00000
Rb5 Rb 0.61020 0.11020 0.38980 1.00000
Rb6 Rb 0.88980 0.88980 0.88980 1.00000
Rb7 Rb 0.11020 0.38980 0.61020 1.00000
Rb8 Rb 0.38980 0.61020 0.11020 1.00000
Te1 Te 0.62500 0.62500 0.62500 1.00000
Te2 Te 0.87500 0.37500 0.12500 1.00000
Te3 Te 0.37500 0.12500 0.87500 1.00000
Te4 Te 0.12500 0.87500 0.37500 1.00000
O1 O 0.12500 0.42053 0.82947 1.00000
O2 O 0.37500 0.57947 0.32947 1.00000
O3 O 0.87500 0.92053 0.67053 1.00000
O4 O 0.62500 0.07947 0.17053 1.00000
O5 O 0.82947 0.12500 0.42053 1.00000
O6 O 0.32947 0.37500 0.57947 1.00000
O7 O 0.67053 0.87500 0.92053 1.00000
O8 O 0.17053 0.62500 0.07947 1.00000
O9 O 0.42053 0.82947 0.12500 1.00000
O10 O 0.57947 0.32947 0.37500 1.00000
O11 O 0.92053 0.67053 0.87500 1.00000
O12 O 0.07947 0.17053 0.62500 1.00000
