K2Nb(Ge2O5)3
Alexandria ALEXAlex-ID: agm020272549 · Space group: C2/c (#15)
Basic Information
Formula
K2Nb(Ge2O5)3
Alex-ID
agm020272549
Elements
4
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
793.90
ų
Cell a
7.8122
Å
Cell b
7.8122
Å
Cell c
15.7437
Å
α angle
76.66
°
β angle
103.34
°
γ angle
121.03
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Nb(Ge2O5)3
K
4.00 · 8.3%
Nb
2.00 · 4.2%
Ge
12.00 · 25.0%
O
30.00 · 62.5%
Energy & Stability
Energy above hull
0.0388
eV/atom
Formation energy
-2.2418
eV/atom
Corrected total energy
-336.3091
eV
Raw total energy
-315.2404
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
6.7378
Total magnetisation
1.4834
μB
Additional Information
Prototype ID
AB2C6D15_27_spg15
Decomposition
KNb(GeO3)3 K2Ge8O17 K4Ge9O20 Ge
Computed at
2025-01-01 19:43:21
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: agm020272549).
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 agm020272549
data_agm020272549
_cell_length_a 7.81220
_cell_length_b 7.81220
_cell_length_c 15.74373
_cell_angle_alpha 76.66028
_cell_angle_beta 103.33972
_cell_angle_gamma 121.03043
_cell_volume 793.89559
_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 0.24719 0.01225 0.38034 1.00000
K2 K 0.75281 0.98775 0.61966 1.00000
K3 K 0.98775 0.75281 0.88034 1.00000
K4 K 0.01225 0.24719 0.11966 1.00000
Nb1 Nb 0.50000 0.00000 0.00000 1.00000
Nb2 Nb 0.00000 0.50000 0.50000 1.00000
Ge1 Ge 0.48066 0.18804 0.17658 1.00000
Ge2 Ge 0.76466 0.12966 0.36069 1.00000
Ge3 Ge 0.12966 0.76466 0.13931 1.00000
Ge4 Ge 0.81196 0.51934 0.67658 1.00000
Ge5 Ge 0.87034 0.23534 0.86069 1.00000
Ge6 Ge 0.66334 0.65442 0.14598 1.00000
Ge7 Ge 0.65442 0.66334 0.35402 1.00000
Ge8 Ge 0.23534 0.87034 0.63931 1.00000
Ge9 Ge 0.51934 0.81196 0.82342 1.00000
Ge10 Ge 0.34558 0.33666 0.64598 1.00000
Ge11 Ge 0.18804 0.48066 0.32342 1.00000
Ge12 Ge 0.33666 0.34558 0.85402 1.00000
O1 O 0.45042 0.40772 0.14337 1.00000
O2 O 0.59836 0.20990 0.28811 1.00000
O3 O 0.86196 0.63283 0.12082 1.00000
O4 O 0.17610 0.38418 0.56604 1.00000
O5 O 0.59228 0.54958 0.64337 1.00000
O6 O 0.54958 0.59228 0.85663 1.00000
O7 O 0.36717 0.13804 0.62082 1.00000
O8 O 0.74522 0.74522 0.25000 1.00000
O9 O 0.39946 0.85540 0.88969 1.00000
O10 O 0.38418 0.17610 0.93396 1.00000
O11 O 0.25478 0.25478 0.75000 1.00000
O12 O 0.21958 0.80259 0.04074 1.00000
O13 O 0.61582 0.82390 0.06604 1.00000
O14 O 0.00467 0.78147 0.68300 1.00000
O15 O 0.79010 0.40164 0.78811 1.00000
O16 O 0.60054 0.14460 0.11031 1.00000
O17 O 0.19741 0.78042 0.54074 1.00000
O18 O 0.13804 0.36717 0.87918 1.00000
O19 O 0.20990 0.59836 0.21189 1.00000
O20 O 0.40772 0.45042 0.35663 1.00000
O21 O 0.85540 0.39946 0.61031 1.00000
O22 O 0.80259 0.21958 0.45926 1.00000
O23 O 0.21853 0.99533 0.18300 1.00000
O24 O 0.82390 0.61582 0.43396 1.00000
O25 O 0.99533 0.21853 0.31700 1.00000
O26 O 0.63283 0.86196 0.37918 1.00000
O27 O 0.78147 0.00467 0.81700 1.00000
O28 O 0.40164 0.79010 0.71189 1.00000
O29 O 0.14460 0.60054 0.38969 1.00000
O30 O 0.78042 0.19741 0.95926 1.00000
