K6Na3Ga2Fe2Si8Cl3O26
Alexandria ALEXAlex-ID: agm010226922 · Space group: C2/m (#12)
Basic Information
Formula
K6Na3Ga2Fe2Si8Cl3O26
Alex-ID
agm010226922
Elements
7
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
780.23
ų
Cell a
9.8458
Å
Cell b
9.8458
Å
Cell c
9.2362
Å
α angle
81.53
°
β angle
98.47
°
γ angle
64.98
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6Na3Ga2Fe2Si8Cl3O26
K
6.00 · 12.0%
Na
3.00 · 6.0%
Ga
2.00 · 4.0%
Fe
2.00 · 4.0%
Si
8.00 · 16.0%
Cl
3.00 · 6.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0460
eV/atom
Formation energy
-2.6483
eV/atom
Corrected total energy
-342.0279
eV
Raw total energy
-318.3024
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
23.3061
Total magnetisation
8.3146
μB
Additional Information
Prototype ID
A2B2C3D3E6F8G26_0_spg2
Decomposition
KFeSiO4 KFeSi3O8 Na2Si2O5 KGaSiO4 Na4Ga3Si3ClO12 KClO4 KCl
Computed at
2025-02-25 12:37:23
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: agm010226922).
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 agm010226922
data_agm010226922
_cell_length_a 9.84580
_cell_length_b 9.84580
_cell_length_c 9.23623
_cell_angle_alpha 81.52586
_cell_angle_beta 98.47414
_cell_angle_gamma 64.98232
_cell_volume 780.22561
_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 0.07148 0.65070 0.10736 1.00000
K2 K 0.34930 0.92852 0.10736 1.00000
K3 K 0.92852 0.34930 0.89264 1.00000
K4 K 0.65070 0.07148 0.89264 1.00000
K5 K 0.09935 0.90065 0.35616 1.00000
K6 K 0.90065 0.09935 0.64384 1.00000
Na1 Na 0.61715 0.61715 0.50000 1.00000
Na2 Na 0.38285 0.38285 0.50000 1.00000
Na3 Na 0.50000 0.50000 0.00000 1.00000
Ga1 Ga 0.68453 0.68453 0.00000 1.00000
Ga2 Ga 0.31547 0.31547 0.00000 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
Fe2 Fe 0.50000 0.00000 0.50000 1.00000
Si1 Si 0.62927 0.17644 0.26825 1.00000
Si2 Si 0.82356 0.37073 0.26825 1.00000
Si3 Si 0.37073 0.82356 0.73175 1.00000
Si4 Si 0.17644 0.62927 0.73175 1.00000
Si5 Si 0.73674 0.84076 0.28050 1.00000
Si6 Si 0.15924 0.26326 0.28050 1.00000
Si7 Si 0.26326 0.15924 0.71950 1.00000
Si8 Si 0.84076 0.73674 0.71950 1.00000
Cl1 Cl 0.61989 0.38011 0.72245 1.00000
Cl2 Cl 0.38011 0.61989 0.27755 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
O1 O 0.91120 0.70362 0.35387 1.00000
O2 O 0.29638 0.08880 0.35387 1.00000
O3 O 0.08880 0.29638 0.64613 1.00000
O4 O 0.70362 0.91120 0.64613 1.00000
O5 O 0.75681 0.00197 0.26200 1.00000
O6 O 0.99803 0.24319 0.26200 1.00000
O7 O 0.24319 0.99803 0.73800 1.00000
O8 O 0.00197 0.75681 0.73800 1.00000
O9 O 0.67435 0.82933 0.10854 1.00000
O10 O 0.17067 0.32565 0.10854 1.00000
O11 O 0.32565 0.17067 0.89146 1.00000
O12 O 0.82933 0.67435 0.89146 1.00000
O13 O 0.51528 0.25998 0.09941 1.00000
O14 O 0.74002 0.48472 0.09941 1.00000
O15 O 0.48472 0.74002 0.90059 1.00000
O16 O 0.25998 0.51528 0.90059 1.00000
O17 O 0.59869 0.86003 0.36669 1.00000
O18 O 0.13997 0.40131 0.36669 1.00000
O19 O 0.40131 0.13997 0.63331 1.00000
O20 O 0.86003 0.59869 0.63331 1.00000
O21 O 0.73427 0.26573 0.30464 1.00000
O22 O 0.26573 0.73427 0.69536 1.00000
O23 O 0.54113 0.17104 0.40125 1.00000
O24 O 0.82896 0.45887 0.40125 1.00000
O25 O 0.45887 0.82896 0.59875 1.00000
O26 O 0.17104 0.54113 0.59875 1.00000
