K9Sc2Al2Si8Cl3O26
Alexandria ALEXAlex-ID: agm010217828 · Space group: C2/m (#12)
Basic Information
Formula
K9Sc2Al2Si8Cl3O26
Alex-ID
agm010217828
Elements
6
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
833.11
ų
Cell a
9.9905
Å
Cell b
9.9905
Å
Cell c
9.4890
Å
α angle
81.39
°
β angle
98.61
°
γ angle
66.16
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K9Sc2Al2Si8Cl3O26
K
9.00 · 18.0%
Sc
2.00 · 4.0%
Al
2.00 · 4.0%
Si
8.00 · 16.0%
Cl
3.00 · 6.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0433
eV/atom
Formation energy
-2.9876
eV/atom
Corrected total energy
-355.5108
eV
Raw total energy
-337.2513
eV
Electronic Structure
Indirect band gap
0.0466
eV
Direct band gap
0.0466
eV
DOS at Fermi level
18.2102
Total magnetisation
2.3134
μB
Additional Information
Prototype ID
A2B2C3D8E9F26_0_spg12
Decomposition
K3Sc(SiO3)3 KAlSi3O8 KClO4 KCl K4Al3Si3ClO12 Sc2O3
Computed at
2025-02-21 02:14:48
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: agm010217828).
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 agm010217828
data_agm010217828
_cell_length_a 9.99051
_cell_length_b 9.99051
_cell_length_c 9.48904
_cell_angle_alpha 81.39406
_cell_angle_beta 98.60594
_cell_angle_gamma 66.16142
_cell_volume 833.11234
_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 0.06313 0.64747 0.10502 1.00000
K2 K 0.35253 0.93687 0.10502 1.00000
K3 K 0.93687 0.35253 0.89498 1.00000
K4 K 0.64747 0.06313 0.89498 1.00000
K5 K 0.08192 0.91808 0.33602 1.00000
K6 K 0.91808 0.08192 0.66398 1.00000
K7 K 0.60657 0.60657 0.50000 1.00000
K8 K 0.39343 0.39343 0.50000 1.00000
K9 K 0.50000 0.50000 0.00000 1.00000
Sc1 Sc 0.00000 0.50000 0.50000 1.00000
Sc2 Sc 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.69211 0.69211 0.00000 1.00000
Al2 Al 0.30789 0.30789 0.00000 1.00000
Si1 Si 0.62620 0.17648 0.25553 1.00000
Si2 Si 0.82352 0.37380 0.25553 1.00000
Si3 Si 0.37380 0.82352 0.74447 1.00000
Si4 Si 0.17648 0.62620 0.74447 1.00000
Si5 Si 0.73289 0.84790 0.27054 1.00000
Si6 Si 0.15210 0.26711 0.27054 1.00000
Si7 Si 0.26711 0.15210 0.72946 1.00000
Si8 Si 0.84790 0.73289 0.72946 1.00000
Cl1 Cl 0.64938 0.35062 0.75135 1.00000
Cl2 Cl 0.35062 0.64938 0.24865 1.00000
Cl3 Cl 0.00000 0.00000 0.00000 1.00000
O1 O 0.89941 0.71312 0.34933 1.00000
O2 O 0.28688 0.10059 0.34933 1.00000
O3 O 0.10059 0.28688 0.65067 1.00000
O4 O 0.71312 0.89941 0.65067 1.00000
O5 O 0.75220 0.00886 0.24552 1.00000
O6 O 0.99114 0.24780 0.24552 1.00000
O7 O 0.24780 0.99114 0.75448 1.00000
O8 O 0.00886 0.75220 0.75448 1.00000
O9 O 0.68291 0.82449 0.10583 1.00000
O10 O 0.17551 0.31709 0.10583 1.00000
O11 O 0.31709 0.17551 0.89417 1.00000
O12 O 0.82449 0.68291 0.89417 1.00000
O13 O 0.49197 0.24449 0.10529 1.00000
O14 O 0.75551 0.50803 0.10529 1.00000
O15 O 0.50803 0.75551 0.89471 1.00000
O16 O 0.24449 0.49197 0.89471 1.00000
O17 O 0.59920 0.86653 0.35577 1.00000
O18 O 0.13347 0.40080 0.35577 1.00000
O19 O 0.40080 0.13347 0.64423 1.00000
O20 O 0.86653 0.59920 0.64423 1.00000
O21 O 0.71530 0.28470 0.25285 1.00000
O22 O 0.28470 0.71530 0.74715 1.00000
O23 O 0.56488 0.16360 0.40225 1.00000
O24 O 0.83640 0.43512 0.40225 1.00000
O25 O 0.43512 0.83640 0.59775 1.00000
O26 O 0.16360 0.56488 0.59775 1.00000
