K6Na3Ti2Ga2Ge8Cl3O26
Alexandria ALEXAlex-ID: agm010230838 · Space group: C2/m (#12)
Basic Information
Formula
K6Na3Ti2Ga2Ge8Cl3O26
Alex-ID
agm010230838
Elements
7
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
838.42
ų
Cell a
10.0901
Å
Cell b
10.0901
Å
Cell c
9.4624
Å
α angle
81.52
°
β angle
81.52
°
γ angle
115.15
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6Na3Ti2Ga2Ge8Cl3O26
K
6.00 · 12.0%
Na
3.00 · 6.0%
Ti
2.00 · 4.0%
Ga
2.00 · 4.0%
Ge
8.00 · 16.0%
Cl
3.00 · 6.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0104
eV/atom
Formation energy
-2.3601
eV/atom
Corrected total energy
-320.0389
eV
Raw total energy
-301.7794
eV
Electronic Structure
Indirect band gap
2.9725
eV
Direct band gap
2.9822
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0666
μB
Additional Information
Prototype ID
A2B2C3D3E6F8G26_0_spg2
Decomposition
K4Ge9O20 KNa2Ga3(GeO4)3 K2Ti6O13 Na2TiGeO5 Na4Ga3Ge3ClO12 KCl
Computed at
2024-10-01 12:58:12.597336
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: agm010230838).
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 agm010230838
data_agm010230838
_cell_length_a 10.09006
_cell_length_b 10.09006
_cell_length_c 9.46243
_cell_angle_alpha 81.52289
_cell_angle_beta 81.52289
_cell_angle_gamma 115.15154
_cell_volume 838.42040
_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 0.35280 0.07455 0.39262 1.00000
K2 K 0.07455 0.35280 0.39262 1.00000
K3 K 0.64720 0.92545 0.60738 1.00000
K4 K 0.92545 0.64720 0.60738 1.00000
K5 K 0.09513 0.09513 0.15262 1.00000
K6 K 0.90487 0.90487 0.84738 1.00000
Na1 Na 0.38370 0.61630 0.00000 1.00000
Na2 Na 0.61630 0.38370 0.00000 1.00000
Na3 Na 0.50000 0.50000 0.50000 1.00000
Ti1 Ti 0.50000 0.00000 0.00000 1.00000
Ti2 Ti 0.00000 0.50000 0.00000 1.00000
Ga1 Ga 0.31599 0.68401 0.50000 1.00000
Ga2 Ga 0.68401 0.31599 0.50000 1.00000
Ge1 Ge 0.82163 0.62602 0.23075 1.00000
Ge2 Ge 0.62602 0.82163 0.23075 1.00000
Ge3 Ge 0.17837 0.37398 0.76925 1.00000
Ge4 Ge 0.37398 0.17837 0.76925 1.00000
Ge5 Ge 0.16642 0.74632 0.21595 1.00000
Ge6 Ge 0.74632 0.16642 0.21595 1.00000
Ge7 Ge 0.83358 0.25368 0.78405 1.00000
Ge8 Ge 0.25368 0.83358 0.78405 1.00000
Cl1 Cl 0.62283 0.62283 0.78251 1.00000
Cl2 Cl 0.37717 0.37717 0.21749 1.00000
Cl3 Cl 0.00000 0.00000 0.50000 1.00000
O1 O 0.30466 0.93275 0.14399 1.00000
O2 O 0.93275 0.30466 0.14399 1.00000
O3 O 0.69534 0.06725 0.85601 1.00000
O4 O 0.06725 0.69534 0.85601 1.00000
O5 O 0.99835 0.77258 0.23605 1.00000
O6 O 0.77258 0.99835 0.23605 1.00000
O7 O 0.00165 0.22742 0.76395 1.00000
O8 O 0.22742 0.00165 0.76395 1.00000
O9 O 0.17158 0.66995 0.39614 1.00000
O10 O 0.66995 0.17158 0.39614 1.00000
O11 O 0.82842 0.33005 0.60386 1.00000
O12 O 0.33005 0.82842 0.60386 1.00000
O13 O 0.73533 0.51533 0.41188 1.00000
O14 O 0.51533 0.73533 0.41188 1.00000
O15 O 0.26467 0.48467 0.58812 1.00000
O16 O 0.48467 0.26467 0.58812 1.00000
O17 O 0.13717 0.60230 0.12161 1.00000
O18 O 0.60230 0.13717 0.12161 1.00000
O19 O 0.86283 0.39770 0.87839 1.00000
O20 O 0.39770 0.86283 0.87839 1.00000
O21 O 0.72449 0.72449 0.16552 1.00000
O22 O 0.27551 0.27551 0.83448 1.00000
O23 O 0.82802 0.51944 0.10391 1.00000
O24 O 0.51944 0.82802 0.10391 1.00000
O25 O 0.17198 0.48056 0.89609 1.00000
O26 O 0.48056 0.17198 0.89609 1.00000
