K3RbSnO4
Alexandria ALEXAlex-ID: agm021761844 · Space group: I4_1/a (#88)
Basic Information
Formula
K3RbSnO4
Alex-ID
agm021761844
Elements
4
Sites
72
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
1,623.01
ų
Cell a
12.9663
Å
Cell b
12.9663
Å
Cell c
12.9663
Å
α angle
115.89
°
β angle
115.89
°
γ angle
97.28
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3RbSnO4
K
24.00 · 33.3%
Rb
8.00 · 11.1%
Sn
8.00 · 11.1%
O
32.00 · 44.4%
Energy & Stability
Energy above hull
0.0136
eV/atom
Formation energy
-1.8104
eV/atom
Corrected total energy
-355.2257
eV
Raw total energy
-332.7524
eV
Electronic Structure
Indirect band gap
2.2724
eV
Direct band gap
2.2783
eV
DOS at Fermi level
0.0000
Total magnetisation
1.6730
μB
Additional Information
Prototype ID
ABC3D4_12_spg88
Decomposition
KRb3SnO4 K4SnO4
Computed at
2024-09-22 05:22:51.926879
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: agm021761844).
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 agm021761844
data_agm021761844
_cell_length_a 12.96632
_cell_length_b 12.96632
_cell_length_c 12.96632
_cell_angle_alpha 115.89124
_cell_angle_beta 115.89124
_cell_angle_gamma 97.27730
_cell_volume 1623.01150
_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 0.41299 0.60220 0.88194 1.00000
K2 K 0.84122 0.44952 0.36169 1.00000
K3 K 0.19952 0.33783 0.10830 1.00000
K4 K 0.28105 0.66299 0.31080 1.00000
K5 K 0.66217 0.77047 0.86169 1.00000
K6 K 0.91857 0.07586 0.14305 1.00000
K7 K 0.02974 0.71895 0.38194 1.00000
K8 K 0.83143 0.17414 0.35695 1.00000
K9 K 0.39780 0.27974 0.81080 1.00000
K10 K 0.55048 0.91217 0.39170 1.00000
K11 K 0.90878 0.80048 0.13831 1.00000
K12 K 0.22448 0.08143 0.15729 1.00000
K13 K 0.52552 0.16857 0.34271 1.00000
K14 K 0.93281 0.77552 0.85695 1.00000
K15 K 0.08783 0.47953 0.63831 1.00000
K16 K 0.81719 0.47448 0.64305 1.00000
K17 K 0.35220 0.97026 0.68920 1.00000
K18 K 0.52047 0.15878 0.60830 1.00000
K19 K 0.22953 0.09122 0.89170 1.00000
K20 K 0.33701 0.64780 0.61806 1.00000
K21 K 0.46895 0.58701 0.18920 1.00000
K22 K 0.72026 0.53105 0.11806 1.00000
K23 K 0.92414 0.06719 0.84271 1.00000
K24 K 0.82586 0.18281 0.65729 1.00000
Rb1 Rb 0.23488 0.28496 0.50921 1.00000
Rb2 Rb 0.03496 0.02575 0.55008 1.00000
Rb3 Rb 0.77575 0.72568 0.49079 1.00000
Rb4 Rb 0.27432 0.76512 0.05008 1.00000
Rb5 Rb 0.51512 0.96504 0.99079 1.00000
Rb6 Rb 0.71504 0.22425 0.94992 1.00000
Rb7 Rb 0.97425 0.52432 0.00921 1.00000
Rb8 Rb 0.47568 0.48488 0.44992 1.00000
Sn1 Sn 0.03825 0.38444 0.25876 1.00000
Sn2 Sn 0.13444 0.37568 0.84619 1.00000
Sn3 Sn 0.12568 0.77949 0.74124 1.00000
Sn4 Sn 0.22051 0.96175 0.34619 1.00000
Sn5 Sn 0.71175 0.86556 0.24124 1.00000
Sn6 Sn 0.52949 0.28825 0.15381 1.00000
Sn7 Sn 0.62432 0.47051 0.75876 1.00000
Sn8 Sn 0.61556 0.87432 0.65381 1.00000
O1 O 0.00986 0.32847 0.36994 1.00000
O2 O 0.51350 0.86419 0.73044 1.00000
O3 O 0.28482 0.07547 0.54563 1.00000
O4 O 0.22016 0.51081 0.04563 1.00000
O5 O 0.67153 0.04147 0.68138 1.00000
O6 O 0.36009 0.99014 0.31862 1.00000
O7 O 0.26081 0.71518 0.79065 1.00000
O8 O 0.13581 0.86625 0.64931 1.00000
O9 O 0.38991 0.25986 0.18138 1.00000
O10 O 0.23650 0.38581 0.76956 1.00000
O11 O 0.65389 0.23600 0.25610 1.00000
O12 O 0.61625 0.46695 0.23044 1.00000
O13 O 0.13375 0.78305 0.26956 1.00000
O14 O 0.79147 0.61009 0.86994 1.00000
O15 O 0.82547 0.77984 0.29065 1.00000
O16 O 0.14779 0.90389 0.91789 1.00000
O17 O 0.95853 0.63991 0.63006 1.00000
O18 O 0.60221 0.34611 0.58211 1.00000
O19 O 0.97990 0.39779 0.74390 1.00000
O20 O 0.74014 0.92153 0.13006 1.00000
O21 O 0.48919 0.53482 0.70935 1.00000
O22 O 0.77010 0.85221 0.75610 1.00000
O23 O 0.98600 0.22990 0.08211 1.00000
O24 O 0.76400 0.02010 0.41789 1.00000
O25 O 0.61419 0.38375 0.85069 1.00000
O26 O 0.21695 0.48650 0.35069 1.00000
O27 O 0.92453 0.47016 0.20935 1.00000
O28 O 0.09611 0.01400 0.24390 1.00000
O29 O 0.52984 0.73919 0.45437 1.00000
O30 O 0.53305 0.76350 0.14931 1.00000
O31 O 0.07847 0.20853 0.81862 1.00000
O32 O 0.46518 0.17453 0.95437 1.00000
