K3Rb6V2In2Ge8Cl3O26
Alexandria ALEXAlex-ID: agm010225529 · Space group: C2/m (#12)
Basic Information
Formula
K3Rb6V2In2Ge8Cl3O26
Alex-ID
agm010225529
Elements
7
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
920.75
ų
Cell a
10.4727
Å
Cell b
10.4727
Å
Cell c
9.7319
Å
α angle
81.20
°
β angle
98.80
°
γ angle
64.25
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3Rb6V2In2Ge8Cl3O26
K
3.00 · 6.0%
Rb
6.00 · 12.0%
V
2.00 · 4.0%
In
2.00 · 4.0%
Ge
8.00 · 16.0%
Cl
3.00 · 6.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0335
eV/atom
Formation energy
-2.1776
eV/atom
Corrected total energy
-311.3811
eV
Raw total energy
-289.7575
eV
Electronic Structure
Indirect band gap
1.8946
eV
Direct band gap
1.8946
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9999
μB
Additional Information
Prototype ID
A2B2C3D3E6F8G26_0_spg2
Decomposition
Rb4V2O7 Rb3In(GeO3)3 K2Rb4(Ge2O5)3 RbV3Ge2O9 K4Ge9O20 In2O3 RbCl
Computed at
2024-12-22 23:30:01
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: agm010225529).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010225529
data_agm010225529
_cell_length_a 10.47272
_cell_length_b 10.47272
_cell_length_c 9.73190
_cell_angle_alpha 81.20108
_cell_angle_beta 98.79892
_cell_angle_gamma 64.24983
_cell_volume 920.74614
_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 0.60783 0.60783 0.50000 1.00000
K2 K 0.39217 0.39217 0.50000 1.00000
K3 K 0.50000 0.50000 0.00000 1.00000
Rb1 Rb 0.06663 0.65254 0.10959 1.00000
Rb2 Rb 0.34746 0.93337 0.10959 1.00000
Rb3 Rb 0.93337 0.34746 0.89041 1.00000
Rb4 Rb 0.65254 0.06663 0.89041 1.00000
Rb5 Rb 0.09943 0.90057 0.35592 1.00000
Rb6 Rb 0.90057 0.09943 0.64408 1.00000
V1 V 0.00000 0.50000 0.50000 1.00000
V2 V 0.50000 0.00000 0.50000 1.00000
In1 In 0.68899 0.68899 0.00000 1.00000
In2 In 0.31101 0.31101 0.00000 1.00000
Ge1 Ge 0.63912 0.16450 0.28069 1.00000
Ge2 Ge 0.83550 0.36088 0.28069 1.00000
Ge3 Ge 0.36088 0.83550 0.71931 1.00000
Ge4 Ge 0.16450 0.63912 0.71931 1.00000
Ge5 Ge 0.73865 0.83748 0.29215 1.00000
Ge6 Ge 0.16252 0.26135 0.29215 1.00000
Ge7 Ge 0.26135 0.16252 0.70785 1.00000
Ge8 Ge 0.83748 0.73865 0.70785 1.00000
Cl1 Cl 0.62803 0.37197 0.74456 1.00000
Cl2 Cl 0.37197 0.62803 0.25544 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
O1 O 0.91184 0.68198 0.35443 1.00000
O2 O 0.31802 0.08816 0.35443 1.00000
O3 O 0.08816 0.31802 0.64557 1.00000
O4 O 0.68198 0.91184 0.64557 1.00000
O5 O 0.78344 0.98721 0.28627 1.00000
O6 O 0.01279 0.21656 0.28627 1.00000
O7 O 0.21656 0.01279 0.71373 1.00000
O8 O 0.98721 0.78344 0.71373 1.00000
O9 O 0.66672 0.84530 0.11128 1.00000
O10 O 0.15470 0.33328 0.11128 1.00000
O11 O 0.33328 0.15470 0.88872 1.00000
O12 O 0.84530 0.66672 0.88872 1.00000
O13 O 0.52709 0.24148 0.10398 1.00000
O14 O 0.75852 0.47291 0.10398 1.00000
O15 O 0.47291 0.75852 0.89602 1.00000
O16 O 0.24148 0.52709 0.89602 1.00000
O17 O 0.59636 0.86683 0.37872 1.00000
O18 O 0.13317 0.40364 0.37872 1.00000
O19 O 0.40364 0.13317 0.62128 1.00000
O20 O 0.86683 0.59636 0.62128 1.00000
O21 O 0.73344 0.26656 0.32665 1.00000
O22 O 0.26656 0.73344 0.67335 1.00000
O23 O 0.54867 0.15533 0.41503 1.00000
O24 O 0.84467 0.45133 0.41503 1.00000
O25 O 0.45133 0.84467 0.58497 1.00000
O26 O 0.15533 0.54867 0.58497 1.00000
