KRbTeH6SO10
Alexandria ALEXAlex-ID: agm006350141 · Space group: P2_1/c (#14)
Basic Information
Formula
KRbTeH6SO10
Alex-ID
agm006350141
Elements
6
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,024.37
ų
Cell a
12.6278
Å
Cell b
6.6352
Å
Cell c
15.1723
Å
α angle
90.00
°
β angle
126.31
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KRbTeH6SO10
K
4.00 · 5.0%
Rb
4.00 · 5.0%
Te
4.00 · 5.0%
H
24.00 · 30.0%
S
4.00 · 5.0%
O
40.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7367
eV/atom
Corrected total energy
-452.3759
eV
Raw total energy
-421.6304
eV
Electronic Structure
Indirect band gap
3.3370
eV
Direct band gap
3.3370
eV
DOS at Fermi level
0.0000
Total magnetisation
0.7751
μB
Additional Information
Prototype ID
ABCDE6F10_0_spg7
Decomposition
KRbTeH6SO10
Computed at
2024-12-29 03:55:58.680019
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: agm006350141).
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 agm006350141
data_agm006350141
_cell_length_a 12.62783
_cell_length_b 6.63522
_cell_length_c 15.17226
_cell_angle_alpha 90.00000
_cell_angle_beta 126.31327
_cell_angle_gamma 90.00000
_cell_volume 1024.36993
_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 0.96154 0.29567 0.84518 1.00000
K2 K 0.96154 0.20433 0.34518 1.00000
K3 K 0.03846 0.79567 0.65482 1.00000
K4 K 0.03846 0.70433 0.15482 1.00000
Rb1 Rb 0.50129 0.27124 0.63808 1.00000
Rb2 Rb 0.49871 0.77124 0.86192 1.00000
Rb3 Rb 0.49871 0.72876 0.36192 1.00000
Rb4 Rb 0.50129 0.22876 0.13808 1.00000
Te1 Te 0.21718 0.75329 0.48455 1.00000
Te2 Te 0.78282 0.24671 0.51545 1.00000
Te3 Te 0.78282 0.25329 0.01545 1.00000
Te4 Te 0.21718 0.74671 0.98455 1.00000
H1 H 0.45427 0.76125 0.56690 1.00000
H2 H 0.98028 0.79275 0.91540 1.00000
H3 H 0.54573 0.23875 0.43310 1.00000
H4 H 0.73519 0.99055 0.37599 1.00000
H5 H 0.20398 0.43144 0.39007 1.00000
H6 H 0.73519 0.50945 0.87599 1.00000
H7 H 0.80766 0.52322 0.13918 1.00000
H8 H 0.75100 0.02545 0.86876 1.00000
H9 H 0.20398 0.06856 0.89007 1.00000
H10 H 0.79602 0.93144 0.10993 1.00000
H11 H 0.45427 0.73875 0.06690 1.00000
H12 H 0.01972 0.20725 0.08460 1.00000
H13 H 0.01972 0.29275 0.58460 1.00000
H14 H 0.24900 0.52545 0.63124 1.00000
H15 H 0.24900 0.97455 0.13124 1.00000
H16 H 0.75100 0.47455 0.36876 1.00000
H17 H 0.19234 0.47678 0.86082 1.00000
H18 H 0.79602 0.56856 0.60993 1.00000
H19 H 0.19234 0.02322 0.36082 1.00000
H20 H 0.98028 0.70725 0.41540 1.00000
H21 H 0.26481 0.49055 0.12401 1.00000
H22 H 0.80766 0.97678 0.63918 1.00000
H23 H 0.54573 0.26125 0.93310 1.00000
H24 H 0.26481 0.00945 0.62401 1.00000
S1 S 0.27981 0.24818 0.27205 1.00000
S2 S 0.27981 0.25182 0.77205 1.00000
S3 S 0.72019 0.75182 0.72795 1.00000
S4 S 0.72019 0.74818 0.22795 1.00000
O1 O 0.27029 0.26386 0.86598 1.00000
O2 O 0.41268 0.31914 0.80897 1.00000
O3 O 0.41268 0.18086 0.30897 1.00000
O4 O 0.13298 0.59087 0.84953 1.00000
O5 O 0.27029 0.23614 0.36598 1.00000
O6 O 0.85994 0.48751 0.60562 1.00000
O7 O 0.62460 0.22833 0.00955 1.00000
O8 O 0.30995 0.60386 0.62243 1.00000
O9 O 0.13298 0.90913 0.34953 1.00000
O10 O 0.58732 0.68086 0.19103 1.00000
O11 O 0.85994 0.01249 0.10562 1.00000
O12 O 0.86702 0.09087 0.65047 1.00000
O13 O 0.74298 0.53915 0.76769 1.00000
O14 O 0.72971 0.76386 0.63402 1.00000
O15 O 0.94037 0.27376 0.01948 1.00000
O16 O 0.58732 0.81914 0.69103 1.00000
O17 O 0.27906 0.00696 0.56560 1.00000
O18 O 0.37540 0.72833 0.49045 1.00000
O19 O 0.82182 0.61264 0.31854 1.00000
O20 O 0.17818 0.38736 0.68146 1.00000
O21 O 0.69005 0.10386 0.87757 1.00000
O22 O 0.72094 0.50696 0.93440 1.00000
O23 O 0.69005 0.39614 0.37757 1.00000
O24 O 0.94037 0.22624 0.51948 1.00000
O25 O 0.25702 0.03915 0.73231 1.00000
O26 O 0.27906 0.49304 0.06560 1.00000
O27 O 0.72094 0.99304 0.43440 1.00000
O28 O 0.86702 0.40913 0.15047 1.00000
O29 O 0.05963 0.77376 0.48052 1.00000
O30 O 0.14006 0.98751 0.89438 1.00000
O31 O 0.74298 0.96085 0.26769 1.00000
O32 O 0.30995 0.89614 0.12243 1.00000
O33 O 0.72971 0.73614 0.13402 1.00000
O34 O 0.62460 0.27167 0.50955 1.00000
O35 O 0.82182 0.88736 0.81854 1.00000
O36 O 0.05963 0.72624 0.98052 1.00000
O37 O 0.17818 0.11264 0.18146 1.00000
O38 O 0.14006 0.51249 0.39438 1.00000
O39 O 0.25702 0.46085 0.23231 1.00000
O40 O 0.37540 0.77167 0.99045 1.00000
