K2TiTcSe6
Alexandria ALEXAlex-ID: agm071294670 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2691_spg212
K2Se5 K3Ti3Se11 K4TiSe4 TcSe2
2024-08-06 23:18:48.136372
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071294670).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm071294670
data_agm071294670
_cell_length_a 9.99333
_cell_length_b 9.99333
_cell_length_c 9.99333
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 998.00035
_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 0.87547 0.87547 0.87547 1.00000
K2 K 0.62453 0.12453 0.37547 1.00000
K3 K 0.12453 0.37547 0.62453 1.00000
K4 K 0.37547 0.62453 0.12453 1.00000
K5 K 0.12547 0.62547 0.87453 1.00000
K6 K 0.37453 0.37453 0.37453 1.00000
K7 K 0.62547 0.87453 0.12547 1.00000
K8 K 0.87453 0.12547 0.62547 1.00000
Ti1 Ti 0.12500 0.12500 0.12500 1.00000
Ti2 Ti 0.37500 0.87500 0.62500 1.00000
Ti3 Ti 0.87500 0.62500 0.37500 1.00000
Ti4 Ti 0.62500 0.37500 0.87500 1.00000
Tc1 Tc 0.62500 0.62500 0.62500 1.00000
Tc2 Tc 0.87500 0.37500 0.12500 1.00000
Tc3 Tc 0.37500 0.12500 0.87500 1.00000
Tc4 Tc 0.12500 0.87500 0.37500 1.00000
Se1 Se 0.87383 0.36990 0.37828 1.00000
Se2 Se 0.62617 0.63010 0.87828 1.00000
Se3 Se 0.12617 0.86990 0.12172 1.00000
Se4 Se 0.37383 0.13010 0.62172 1.00000
Se5 Se 0.37828 0.87383 0.36990 1.00000
Se6 Se 0.87828 0.62617 0.63010 1.00000
Se7 Se 0.12172 0.12617 0.86990 1.00000
Se8 Se 0.62172 0.37383 0.13010 1.00000
Se9 Se 0.36990 0.37828 0.87383 1.00000
Se10 Se 0.63010 0.87828 0.62617 1.00000
Se11 Se 0.86990 0.12172 0.12617 1.00000
Se12 Se 0.13010 0.62172 0.37383 1.00000
Se13 Se 0.61990 0.62383 0.37172 1.00000
Se14 Se 0.88010 0.37617 0.87172 1.00000
Se15 Se 0.11990 0.87617 0.62828 1.00000
Se16 Se 0.38010 0.12383 0.12828 1.00000
Se17 Se 0.12383 0.12828 0.38010 1.00000
Se18 Se 0.87617 0.62828 0.11990 1.00000
Se19 Se 0.37617 0.87172 0.88010 1.00000
Se20 Se 0.62383 0.37172 0.61990 1.00000
Se21 Se 0.62828 0.11990 0.87617 1.00000
Se22 Se 0.12828 0.38010 0.12383 1.00000
Se23 Se 0.37172 0.61990 0.62383 1.00000
Se24 Se 0.87172 0.88010 0.37617 1.00000
