KRbH6SeSO10
Alexandria ALEXAlex-ID: agm006350108 · Space group: P2_1/c (#14)
Basic Information
Formula
KRbH6SeSO10
Alex-ID
agm006350108
Elements
6
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
971.01
ų
Cell a
12.4171
Å
Cell b
6.5409
Å
Cell c
14.8469
Å
α angle
90.00
°
β angle
126.37
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KRbH6SeSO10
K
4.00 · 5.0%
Rb
4.00 · 5.0%
H
24.00 · 30.0%
Se
4.00 · 5.0%
S
4.00 · 5.0%
O
40.00 · 50.0%
Energy & Stability
Energy above hull
0.0505
eV/atom
Formation energy
-1.6269
eV/atom
Corrected total energy
-444.9814
eV
Raw total energy
-414.2360
eV
Electronic Structure
Indirect band gap
2.9168
eV
Direct band gap
2.9168
eV
DOS at Fermi level
0.0000
Total magnetisation
0.5645
μB
Additional Information
Prototype ID
ABCDE6F10_0_spg7
Decomposition
KHSO4 RbHSeO4 H2O
Computed at
2025-02-27 01:58:35
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: agm006350108).
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 agm006350108
data_agm006350108
_cell_length_a 12.41711
_cell_length_b 6.54086
_cell_length_c 14.84685
_cell_angle_alpha 90.00000
_cell_angle_beta 126.36508
_cell_angle_gamma 90.00000
_cell_volume 971.00895
_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 0.96756 0.20208 0.11803 1.00000
K2 K 0.96756 0.29792 0.61803 1.00000
K3 K 0.03244 0.70208 0.38197 1.00000
K4 K 0.03244 0.79792 0.88197 1.00000
Rb1 Rb 0.50035 0.22683 0.86271 1.00000
Rb2 Rb 0.49965 0.72683 0.63729 1.00000
Rb3 Rb 0.49965 0.77317 0.13729 1.00000
Rb4 Rb 0.50035 0.27317 0.36271 1.00000
H1 H 0.44629 0.73682 0.87807 1.00000
H2 H 0.99008 0.70524 0.07643 1.00000
H3 H 0.55371 0.26318 0.12193 1.00000
H4 H 0.73825 0.49685 0.35801 1.00000
H5 H 0.21076 0.05273 0.81500 1.00000
H6 H 0.73825 0.00315 0.85801 1.00000
H7 H 0.80098 0.98438 0.66854 1.00000
H8 H 0.75960 0.46377 0.88151 1.00000
H9 H 0.21076 0.44727 0.31500 1.00000
H10 H 0.78924 0.55273 0.68500 1.00000
H11 H 0.44629 0.76318 0.37807 1.00000
H12 H 0.00992 0.29476 0.92357 1.00000
H13 H 0.00992 0.20524 0.42357 1.00000
H14 H 0.24040 0.96377 0.61849 1.00000
H15 H 0.24040 0.53623 0.11849 1.00000
H16 H 0.75960 0.03623 0.38151 1.00000
H17 H 0.19902 0.01562 0.33146 1.00000
H18 H 0.78924 0.94727 0.18500 1.00000
H19 H 0.19902 0.48438 0.83146 1.00000
H20 H 0.99008 0.79476 0.57643 1.00000
H21 H 0.26175 0.99685 0.14199 1.00000
H22 H 0.80098 0.51562 0.16854 1.00000
H23 H 0.55371 0.23682 0.62193 1.00000
H24 H 0.26175 0.50315 0.64199 1.00000
Se1 Se 0.21751 0.74501 0.73385 1.00000
Se2 Se 0.78249 0.25499 0.26615 1.00000
Se3 Se 0.78249 0.24501 0.76615 1.00000
Se4 Se 0.21751 0.75499 0.23385 1.00000
S1 S 0.27880 0.25305 0.00810 1.00000
S2 S 0.27880 0.24695 0.50810 1.00000
S3 S 0.72120 0.74695 0.99190 1.00000
S4 S 0.72120 0.75305 0.49190 1.00000
O1 O 0.27432 0.23689 0.40489 1.00000
O2 O 0.41245 0.17905 0.60688 1.00000
O3 O 0.41245 0.32095 0.10688 1.00000
O4 O 0.13670 0.90130 0.28358 1.00000
O5 O 0.27432 0.26311 0.90489 1.00000
O6 O 0.85671 0.02460 0.25483 1.00000
O7 O 0.63318 0.27146 0.62241 1.00000
O8 O 0.30577 0.88833 0.68945 1.00000
O9 O 0.13670 0.59870 0.78358 1.00000
O10 O 0.58755 0.82095 0.39312 1.00000
O11 O 0.85671 0.47540 0.75483 1.00000
O12 O 0.86330 0.40130 0.21642 1.00000
O13 O 0.74672 0.96210 0.97553 1.00000
O14 O 0.72568 0.73689 0.09511 1.00000
O15 O 0.93139 0.22173 0.91142 1.00000
O16 O 0.58755 0.67905 0.89312 1.00000
O17 O 0.27905 0.50477 0.71723 1.00000
O18 O 0.36682 0.77146 0.87759 1.00000
O19 O 0.82654 0.89185 0.50583 1.00000
O20 O 0.17346 0.10815 0.49417 1.00000
O21 O 0.69423 0.38833 0.81055 1.00000
O22 O 0.72095 0.00477 0.78277 1.00000
O23 O 0.69423 0.11167 0.31055 1.00000
O24 O 0.93139 0.27827 0.41142 1.00000
O25 O 0.25328 0.46210 0.52447 1.00000
O26 O 0.27905 0.99523 0.21723 1.00000
O27 O 0.72095 0.49523 0.28277 1.00000
O28 O 0.86330 0.09870 0.71642 1.00000
O29 O 0.06861 0.72173 0.58858 1.00000
O30 O 0.14329 0.52460 0.24517 1.00000
O31 O 0.74672 0.53790 0.47553 1.00000
O32 O 0.30577 0.61167 0.18945 1.00000
O33 O 0.72568 0.76311 0.59511 1.00000
O34 O 0.63318 0.22854 0.12241 1.00000
O35 O 0.82654 0.60815 0.00583 1.00000
O36 O 0.06861 0.77827 0.08858 1.00000
O37 O 0.17346 0.39185 0.99417 1.00000
O38 O 0.14329 0.97540 0.74517 1.00000
O39 O 0.25328 0.03790 0.02447 1.00000
O40 O 0.36682 0.72854 0.37759 1.00000
