K6Ti2Se6O
Alexandria ALEXAlex-ID: agm020437244 · Space group: P2_1/c (#14)
Basic Information
Formula
K6Ti2Se6O
Alex-ID
agm020437244
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,979.71
ų
Cell a
10.7907
Å
Cell b
13.6421
Å
Cell c
13.9355
Å
α angle
74.81
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6Ti2Se6O
K
24.00 · 40.0%
Ti
8.00 · 13.3%
Se
24.00 · 40.0%
O
4.00 · 6.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5018
eV/atom
Corrected total energy
-283.3248
eV
Raw total energy
-280.5156
eV
Electronic Structure
Indirect band gap
2.0536
eV
Direct band gap
2.0608
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C6D6_9_spg14
Decomposition
K6Ti2Se6O
Computed at
2024-10-01 23:06:47.312384
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: agm020437244).
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 agm020437244
data_agm020437244
_cell_length_a 10.79075
_cell_length_b 13.64215
_cell_length_c 13.93545
_cell_angle_alpha 74.80605
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1979.71420
_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 0.33960 0.10623 0.50942 1.00000
K2 K 0.17101 0.10365 0.96698 1.00000
K3 K 0.05170 0.32749 0.09242 1.00000
K4 K 0.55170 0.17251 0.90758 1.00000
K5 K 0.25906 0.43890 0.29889 1.00000
K6 K 0.71774 0.08442 0.21615 1.00000
K7 K 0.24094 0.93890 0.29889 1.00000
K8 K 0.44830 0.82749 0.09242 1.00000
K9 K 0.52562 0.65935 0.41482 1.00000
K10 K 0.74094 0.56110 0.70111 1.00000
K11 K 0.94830 0.67251 0.90758 1.00000
K12 K 0.82899 0.89635 0.03302 1.00000
K13 K 0.16040 0.60623 0.50942 1.00000
K14 K 0.32899 0.60365 0.96698 1.00000
K15 K 0.21774 0.41558 0.78385 1.00000
K16 K 0.28226 0.91558 0.78385 1.00000
K17 K 0.75906 0.06110 0.70111 1.00000
K18 K 0.02562 0.84065 0.58518 1.00000
K19 K 0.66040 0.89377 0.49058 1.00000
K20 K 0.83960 0.39377 0.49058 1.00000
K21 K 0.47438 0.34065 0.58518 1.00000
K22 K 0.78226 0.58442 0.21615 1.00000
K23 K 0.67101 0.39635 0.03302 1.00000
K24 K 0.97438 0.15935 0.41482 1.00000
Ti1 Ti 0.60184 0.78141 0.83674 1.00000
Ti2 Ti 0.87129 0.79116 0.31755 1.00000
Ti3 Ti 0.10184 0.71859 0.16326 1.00000
Ti4 Ti 0.62871 0.29116 0.31755 1.00000
Ti5 Ti 0.12871 0.20884 0.68245 1.00000
Ti6 Ti 0.37129 0.70884 0.68245 1.00000
Ti7 Ti 0.89816 0.28141 0.83674 1.00000
Ti8 Ti 0.39816 0.21859 0.16326 1.00000
Se1 Se 0.35750 0.34455 0.00922 1.00000
Se2 Se 0.05401 0.05789 0.64427 1.00000
Se3 Se 0.14636 0.34917 0.53605 1.00000
Se4 Se 0.16874 0.66765 0.74936 1.00000
Se5 Se 0.66874 0.83235 0.25064 1.00000
Se6 Se 0.64250 0.65545 0.99078 1.00000
Se7 Se 0.56891 0.93946 0.87576 1.00000
Se8 Se 0.93109 0.43946 0.87576 1.00000
Se9 Se 0.64636 0.15083 0.46395 1.00000
Se10 Se 0.35364 0.84917 0.53605 1.00000
Se11 Se 0.22981 0.19870 0.27877 1.00000
Se12 Se 0.77019 0.80130 0.72123 1.00000
Se13 Se 0.44599 0.55789 0.64427 1.00000
Se14 Se 0.85364 0.65083 0.46395 1.00000
Se15 Se 0.43109 0.06054 0.12424 1.00000
Se16 Se 0.85750 0.15545 0.99078 1.00000
Se17 Se 0.94599 0.94211 0.35573 1.00000
Se18 Se 0.72981 0.30130 0.72123 1.00000
Se19 Se 0.06891 0.56054 0.12424 1.00000
Se20 Se 0.14250 0.84455 0.00922 1.00000
Se21 Se 0.33126 0.16765 0.74936 1.00000
Se22 Se 0.83126 0.33235 0.25064 1.00000
Se23 Se 0.55401 0.44211 0.35573 1.00000
Se24 Se 0.27019 0.69870 0.27877 1.00000
O1 O 0.95718 0.75458 0.21723 1.00000
O2 O 0.04282 0.24542 0.78277 1.00000
O3 O 0.54282 0.25458 0.21723 1.00000
O4 O 0.45718 0.74542 0.78277 1.00000
