K6Tl2Co2Si9O26
Alexandria ALEXAlex-ID: agm010147784 · Space group: Aea2 (#41)
Basic Information
Formula
K6Tl2Co2Si9O26
Alex-ID
agm010147784
Elements
5
Sites
90
Space group
Aea2 (#41)
Crystal system
orthorhombic
Volume
1,399.75
ų
Cell a
8.1853
Å
Cell b
8.1853
Å
Cell c
20.9804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6Tl2Co2Si9O26
K
12.00 · 13.3%
Tl
4.00 · 4.4%
Co
4.00 · 4.4%
Si
18.00 · 20.0%
O
52.00 · 57.8%
Energy & Stability
Energy above hull
0.0016
eV/atom
Formation energy
-2.6663
eV/atom
Corrected total energy
-646.5966
eV
Raw total energy
-602.5815
eV
Electronic Structure
Indirect band gap
1.7731
eV
Direct band gap
1.7731
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0002
μB
Additional Information
Prototype ID
A2B2C6D9E26_0_spg41
Decomposition
Tl2O3 K2Co(Si2O5)2 K2Si2O5 Tl6Si2O7 Co3O4
Computed at
2025-03-17 16:25:50.996086
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: agm010147784).
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 agm010147784
data_agm010147784
_cell_length_a 8.18527
_cell_length_b 8.18527
_cell_length_c 20.98042
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 95.25814
_cell_volume 1399.74574
_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 0.00489 0.00489 0.00000 1.00000
K2 K 0.21807 0.92892 0.64115 1.00000
K3 K 0.71238 0.77880 0.33746 1.00000
K4 K 0.50489 0.50489 0.50000 1.00000
K5 K 0.71807 0.42892 0.85885 1.00000
K6 K 0.21238 0.27880 0.16254 1.00000
K7 K 0.42892 0.71807 0.14115 1.00000
K8 K 0.92892 0.21807 0.35885 1.00000
K9 K 0.77880 0.71238 0.66254 1.00000
K10 K 0.64195 0.64195 0.00000 1.00000
K11 K 0.27880 0.21238 0.83746 1.00000
K12 K 0.14195 0.14195 0.50000 1.00000
Tl1 Tl 0.26411 0.67463 0.91037 1.00000
Tl2 Tl 0.17463 0.76411 0.41037 1.00000
Tl3 Tl 0.76411 0.17463 0.58963 1.00000
Tl4 Tl 0.67463 0.26411 0.08963 1.00000
Co1 Co 0.94885 0.17137 0.73083 1.00000
Co2 Co 0.67137 0.44885 0.23083 1.00000
Co3 Co 0.44885 0.67137 0.76917 1.00000
Co4 Co 0.17137 0.94885 0.26917 1.00000
Si1 Si 0.37307 0.50199 0.32251 1.00000
Si2 Si 0.50199 0.37307 0.67749 1.00000
Si3 Si 0.13445 0.43143 0.63831 1.00000
Si4 Si 0.96895 0.49339 0.50728 1.00000
Si5 Si 0.49339 0.96895 0.49272 1.00000
Si6 Si 0.93143 0.63445 0.13831 1.00000
Si7 Si 0.43143 0.13445 0.36169 1.00000
Si8 Si 0.46895 0.99339 0.99272 1.00000
Si9 Si 0.06320 0.53695 0.77283 1.00000
Si10 Si 0.53695 0.06320 0.22717 1.00000
Si11 Si 0.63445 0.93143 0.86169 1.00000
Si12 Si 0.83739 0.83739 0.50000 1.00000
Si13 Si 0.99339 0.46895 0.00728 1.00000
Si14 Si 0.33739 0.33739 0.00000 1.00000
Si15 Si 0.03695 0.56320 0.27283 1.00000
Si16 Si 0.00199 0.87307 0.82251 1.00000
Si17 Si 0.56320 0.03695 0.72717 1.00000
Si18 Si 0.87307 0.00199 0.17749 1.00000
O1 O 0.05469 0.98661 0.76127 1.00000
O2 O 0.85652 0.47727 0.28906 1.00000
O3 O 0.83383 0.92734 0.85856 1.00000
O4 O 0.89265 0.14676 0.12419 1.00000
O5 O 0.56220 0.08133 0.30631 1.00000
O6 O 0.56885 0.24373 0.19358 1.00000
O7 O 0.07565 0.51444 0.44245 1.00000
O8 O 0.44850 0.18151 0.70310 1.00000
O9 O 0.51444 0.07565 0.55755 1.00000
O10 O 0.09684 0.51395 0.56945 1.00000
O11 O 0.36943 0.81215 0.99480 1.00000
O12 O 0.01444 0.57565 0.94245 1.00000
O13 O 0.01395 0.59684 0.06945 1.00000
O14 O 0.08133 0.56220 0.69369 1.00000
O15 O 0.13902 0.34240 0.01692 1.00000
O16 O 0.42734 0.33383 0.35856 1.00000
O17 O 0.06220 0.58133 0.19369 1.00000
O18 O 0.31215 0.86943 0.49480 1.00000
O19 O 0.68151 0.94850 0.20310 1.00000
O20 O 0.03667 0.25011 0.64456 1.00000
O21 O 0.53667 0.75011 0.85544 1.00000
O22 O 0.39108 0.44515 0.93670 1.00000
O23 O 0.51395 0.09684 0.43055 1.00000
O24 O 0.75011 0.53667 0.14456 1.00000
O25 O 0.25011 0.03667 0.35544 1.00000
O26 O 0.59684 0.01395 0.93055 1.00000
O27 O 0.18151 0.44850 0.29690 1.00000
O28 O 0.47727 0.85652 0.71094 1.00000
O29 O 0.81215 0.36943 0.00520 1.00000
O30 O 0.33383 0.42734 0.64144 1.00000
O31 O 0.63902 0.84240 0.48308 1.00000
O32 O 0.74373 0.06885 0.69358 1.00000
O33 O 0.06885 0.74373 0.30642 1.00000
O34 O 0.24373 0.56885 0.80642 1.00000
O35 O 0.58133 0.06220 0.80631 1.00000
O36 O 0.35652 0.97727 0.21094 1.00000
O37 O 0.48661 0.55469 0.26127 1.00000
O38 O 0.92734 0.83383 0.14144 1.00000
O39 O 0.98661 0.05469 0.23873 1.00000
O40 O 0.39265 0.64676 0.37581 1.00000
O41 O 0.14676 0.89265 0.87581 1.00000
O42 O 0.55469 0.48661 0.73873 1.00000
O43 O 0.84240 0.63902 0.51692 1.00000
O44 O 0.34240 0.13902 0.98308 1.00000
O45 O 0.94850 0.68151 0.79690 1.00000
O46 O 0.86943 0.31215 0.50520 1.00000
O47 O 0.57565 0.01444 0.05755 1.00000
O48 O 0.89108 0.94515 0.56330 1.00000
O49 O 0.64676 0.39265 0.62419 1.00000
O50 O 0.44515 0.39108 0.06330 1.00000
O51 O 0.97727 0.35652 0.78906 1.00000
O52 O 0.94515 0.89108 0.43670 1.00000
