Cs6K3Ti2In2Ge8Br3O26
Alexandria ALEXAlex-ID: agm010216860 · Space group: C2/m (#12)
Basic Information
Formula
Cs6K3Ti2In2Ge8Br3O26
Alex-ID
agm010216860
Elements
7
Sites
50
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
971.30
ų
Cell a
10.5763
Å
Cell b
10.5763
Å
Cell c
9.9861
Å
α angle
81.80
°
β angle
98.20
°
γ angle
64.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs6K3Ti2In2Ge8Br3O26
Cs
6.00 · 12.0%
K
3.00 · 6.0%
Ti
2.00 · 4.0%
In
2.00 · 4.0%
Ge
8.00 · 16.0%
Br
3.00 · 6.0%
O
26.00 · 52.0%
Energy & Stability
Energy above hull
0.0405
eV/atom
Formation energy
-2.2314
eV/atom
Corrected total energy
-312.2130
eV
Raw total energy
-293.9535
eV
Electronic Structure
Indirect band gap
2.4581
eV
Direct band gap
2.4581
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2059
μB
Additional Information
Prototype ID
A2B2C3D3E6F8G26_0_spg2
Decomposition
K2Ge2O5 K2Ti2O5 Cs2Ti(GeO3)3 In2O3 K4Ge9O20 CsBr
Computed at
2025-02-03 15:44:11
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: agm010216860).
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 agm010216860
data_agm010216860
_cell_length_a 10.57634
_cell_length_b 10.57634
_cell_length_c 9.98607
_cell_angle_alpha 81.80446
_cell_angle_beta 98.19554
_cell_angle_gamma 64.46974
_cell_volume 971.29837
_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
Cs1 Cs 0.05618 0.65131 0.11370 1.00000
Cs2 Cs 0.34869 0.94382 0.11370 1.00000
Cs3 Cs 0.94382 0.34869 0.88630 1.00000
Cs4 Cs 0.65131 0.05618 0.88630 1.00000
Cs5 Cs 0.10300 0.89700 0.36976 1.00000
Cs6 Cs 0.89700 0.10300 0.63024 1.00000
K1 K 0.61563 0.61563 0.50000 1.00000
K2 K 0.38437 0.38437 0.50000 1.00000
K3 K 0.50000 0.50000 0.00000 1.00000
Ti1 Ti 0.00000 0.50000 0.50000 1.00000
Ti2 Ti 0.50000 0.00000 0.50000 1.00000
In1 In 0.68627 0.68627 0.00000 1.00000
In2 In 0.31373 0.31373 0.00000 1.00000
Ge1 Ge 0.63555 0.16729 0.27772 1.00000
Ge2 Ge 0.83271 0.36445 0.27772 1.00000
Ge3 Ge 0.36445 0.83271 0.72228 1.00000
Ge4 Ge 0.16729 0.63555 0.72228 1.00000
Ge5 Ge 0.73718 0.83722 0.29322 1.00000
Ge6 Ge 0.16278 0.26282 0.29322 1.00000
Ge7 Ge 0.26282 0.16278 0.70678 1.00000
Ge8 Ge 0.83722 0.73718 0.70678 1.00000
Br1 Br 0.61100 0.38900 0.73825 1.00000
Br2 Br 0.38900 0.61100 0.26175 1.00000
Br3 Br 0.00000 0.00000 0.00000 1.00000
O1 O 0.90672 0.68928 0.36475 1.00000
O2 O 0.31072 0.09328 0.36475 1.00000
O3 O 0.09328 0.31072 0.63525 1.00000
O4 O 0.68928 0.90672 0.63525 1.00000
O5 O 0.77279 0.99158 0.27680 1.00000
O6 O 0.00842 0.22721 0.27680 1.00000
O7 O 0.22721 0.00842 0.72320 1.00000
O8 O 0.99158 0.77279 0.72320 1.00000
O9 O 0.67392 0.83193 0.11963 1.00000
O10 O 0.16807 0.32608 0.11963 1.00000
O11 O 0.32608 0.16807 0.88037 1.00000
O12 O 0.83193 0.67392 0.88037 1.00000
O13 O 0.52310 0.24573 0.10869 1.00000
O14 O 0.75427 0.47690 0.10869 1.00000
O15 O 0.47690 0.75427 0.89131 1.00000
O16 O 0.24573 0.52310 0.89131 1.00000
O17 O 0.59143 0.87409 0.37532 1.00000
O18 O 0.12591 0.40857 0.37532 1.00000
O19 O 0.40857 0.12591 0.62468 1.00000
O20 O 0.87409 0.59143 0.62468 1.00000
O21 O 0.73563 0.26437 0.31886 1.00000
O22 O 0.26437 0.73563 0.68114 1.00000
O23 O 0.55060 0.15180 0.41298 1.00000
O24 O 0.84820 0.44940 0.41298 1.00000
O25 O 0.44940 0.84820 0.58702 1.00000
O26 O 0.15180 0.55060 0.58702 1.00000
