KRb2(SbTe2)3
Alexandria ALEXAlex-ID: agm071476473 · Space group: P4_332 (#212)
Basic Information
Formula
KRb2(SbTe2)3
Alex-ID
agm071476473
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,267.06
ų
Cell a
13.1367
Å
Cell b
13.1367
Å
Cell c
13.1367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KRb2(SbTe2)3
K
4.00 · 8.3%
Rb
8.00 · 16.7%
Sb
12.00 · 25.0%
Te
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1309
eV/atom
Formation energy
-0.3925
eV/atom
Corrected total energy
-155.8562
eV
Raw total energy
-155.8562
eV
Electronic Structure
Indirect band gap
1.3330
eV
Direct band gap
1.3724
eV
DOS at Fermi level
-0.0162
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_643_spg212
Decomposition
Rb3Sb7Te12 KSbTe2 Rb3SbTe3
Computed at
2024-09-10 05:45:42.292464
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: agm071476473).
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 agm071476473
data_agm071476473
_cell_length_a 13.13674
_cell_length_b 13.13674
_cell_length_c 13.13674
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2267.05950
_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 0.12500 0.12500 0.12500 1.00000
K2 K 0.37500 0.87500 0.62500 1.00000
K3 K 0.87500 0.62500 0.37500 1.00000
K4 K 0.62500 0.37500 0.87500 1.00000
Rb1 Rb 0.93310 0.93310 0.93310 1.00000
Rb2 Rb 0.56690 0.06690 0.43310 1.00000
Rb3 Rb 0.06690 0.43310 0.56690 1.00000
Rb4 Rb 0.43310 0.56690 0.06690 1.00000
Rb5 Rb 0.18310 0.68310 0.81690 1.00000
Rb6 Rb 0.31690 0.31690 0.31690 1.00000
Rb7 Rb 0.68310 0.81690 0.18310 1.00000
Rb8 Rb 0.81690 0.18310 0.68310 1.00000
Sb1 Sb 0.12500 0.37146 0.87854 1.00000
Sb2 Sb 0.37500 0.62854 0.37854 1.00000
Sb3 Sb 0.87500 0.87146 0.62146 1.00000
Sb4 Sb 0.62500 0.12854 0.12146 1.00000
Sb5 Sb 0.87854 0.12500 0.37146 1.00000
Sb6 Sb 0.37854 0.37500 0.62854 1.00000
Sb7 Sb 0.62146 0.87500 0.87146 1.00000
Sb8 Sb 0.12146 0.62500 0.12854 1.00000
Sb9 Sb 0.37146 0.87854 0.12500 1.00000
Sb10 Sb 0.62854 0.37854 0.37500 1.00000
Sb11 Sb 0.87146 0.62146 0.87500 1.00000
Sb12 Sb 0.12854 0.12146 0.62500 1.00000
Te1 Te 0.09155 0.16096 0.85668 1.00000
Te2 Te 0.40845 0.83904 0.35668 1.00000
Te3 Te 0.90845 0.66096 0.64332 1.00000
Te4 Te 0.59155 0.33904 0.14332 1.00000
Te5 Te 0.85668 0.09155 0.16096 1.00000
Te6 Te 0.35668 0.40845 0.83904 1.00000
Te7 Te 0.64332 0.90845 0.66096 1.00000
Te8 Te 0.14332 0.59155 0.33904 1.00000
Te9 Te 0.16096 0.85668 0.09155 1.00000
Te10 Te 0.83904 0.35668 0.40845 1.00000
Te11 Te 0.66096 0.64332 0.90845 1.00000
Te12 Te 0.33904 0.14332 0.59155 1.00000
Te13 Te 0.41096 0.84155 0.89332 1.00000
Te14 Te 0.08904 0.15845 0.39332 1.00000
Te15 Te 0.91096 0.65845 0.10668 1.00000
Te16 Te 0.58904 0.34155 0.60668 1.00000
Te17 Te 0.34155 0.60668 0.58904 1.00000
Te18 Te 0.65845 0.10668 0.91096 1.00000
Te19 Te 0.15845 0.39332 0.08904 1.00000
Te20 Te 0.84155 0.89332 0.41096 1.00000
Te21 Te 0.10668 0.91096 0.65845 1.00000
Te22 Te 0.60668 0.58904 0.34155 1.00000
Te23 Te 0.89332 0.41096 0.84155 1.00000
Te24 Te 0.39332 0.08904 0.15845 1.00000
