K2Ge(S2O7)3
Alexandria ALEXAlex-ID: agm003276286 · Space group: P-3 (#147)
Basic Information
Formula
K2Ge(S2O7)3
Alex-ID
agm003276286
Elements
4
Sites
60
Space group
P-3 (#147)
Crystal system
trigonal
Volume
930.90
ų
Cell a
9.8078
Å
Cell b
9.8078
Å
Cell c
11.1745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Ge(S2O7)3
K
4.00 · 6.7%
Ge
2.00 · 3.3%
S
12.00 · 20.0%
O
42.00 · 70.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.0167
eV/atom
Corrected total energy
-392.4221
eV
Raw total energy
-354.9644
eV
Electronic Structure
Indirect band gap
3.8073
eV
Direct band gap
3.8555
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C6D21_5_spg147
Decomposition
K2Ge(S2O7)3
Computed at
2022-05-05 00:13:09.953933
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: agm003276286).
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 agm003276286
data_agm003276286
_cell_length_a 9.80783
_cell_length_b 9.80783
_cell_length_c 11.17447
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 930.90116
_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 0.33333 0.66667 0.55632 1.00000
K2 K 0.66667 0.33333 0.44368 1.00000
K3 K 0.33333 0.66667 0.12458 1.00000
K4 K 0.66667 0.33333 0.87542 1.00000
Ge1 Ge 0.00000 0.00000 0.75746 1.00000
Ge2 Ge 0.00000 0.00000 0.24254 1.00000
S1 S 0.06601 0.33314 0.33762 1.00000
S2 S 0.26713 0.93399 0.33762 1.00000
S3 S 0.66686 0.73287 0.33762 1.00000
S4 S 0.93399 0.66686 0.66238 1.00000
S5 S 0.73287 0.06601 0.66238 1.00000
S6 S 0.33314 0.26713 0.66238 1.00000
S7 S 0.16832 0.82055 0.84616 1.00000
S8 S 0.65222 0.83168 0.84616 1.00000
S9 S 0.17945 0.34778 0.84616 1.00000
S10 S 0.83168 0.17945 0.15384 1.00000
S11 S 0.34778 0.16832 0.15384 1.00000
S12 S 0.82055 0.65222 0.15384 1.00000
O1 O 0.12356 0.94886 0.86029 1.00000
O2 O 0.82530 0.87644 0.86029 1.00000
O3 O 0.05114 0.17470 0.86029 1.00000
O4 O 0.87644 0.05114 0.13971 1.00000
O5 O 0.17470 0.12356 0.13971 1.00000
O6 O 0.94886 0.82530 0.13971 1.00000
O7 O 0.04885 0.17073 0.34982 1.00000
O8 O 0.12188 0.95115 0.34982 1.00000
O9 O 0.82927 0.87812 0.34982 1.00000
O10 O 0.95115 0.82927 0.65018 1.00000
O11 O 0.87812 0.04885 0.65018 1.00000
O12 O 0.17073 0.12188 0.65018 1.00000
O13 O 0.22743 0.45589 0.32815 1.00000
O14 O 0.22845 0.77257 0.32815 1.00000
O15 O 0.54411 0.77155 0.32815 1.00000
O16 O 0.77257 0.54411 0.67185 1.00000
O17 O 0.77155 0.22743 0.67185 1.00000
O18 O 0.45589 0.22845 0.67185 1.00000
O19 O 0.18813 0.77123 0.96219 1.00000
O20 O 0.58310 0.81187 0.96219 1.00000
O21 O 0.22877 0.41690 0.96219 1.00000
O22 O 0.81187 0.22877 0.03781 1.00000
O23 O 0.41690 0.18813 0.03781 1.00000
O24 O 0.77123 0.58310 0.03781 1.00000
O25 O 0.28431 0.85730 0.75492 1.00000
O26 O 0.57299 0.71569 0.75492 1.00000
O27 O 0.14270 0.42701 0.75492 1.00000
O28 O 0.71569 0.14270 0.24508 1.00000
O29 O 0.42701 0.28431 0.24508 1.00000
O30 O 0.85730 0.57299 0.24508 1.00000
O31 O 0.00012 0.33173 0.20049 1.00000
O32 O 0.33161 0.99988 0.20049 1.00000
O33 O 0.66827 0.66839 0.20049 1.00000
O34 O 0.99988 0.66827 0.79951 1.00000
O35 O 0.66839 0.00012 0.79951 1.00000
O36 O 0.33173 0.33161 0.79951 1.00000
O37 O 0.96676 0.35054 0.42296 1.00000
O38 O 0.38378 0.03324 0.42296 1.00000
O39 O 0.64946 0.61622 0.42296 1.00000
O40 O 0.03324 0.64946 0.57704 1.00000
O41 O 0.61622 0.96676 0.57704 1.00000
O42 O 0.35054 0.38378 0.57704 1.00000
