Cs2Sc2TiSe6
Alexandria ALEXAlex-ID: agm004580239 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_25_spg12
Cs(TiSe2)4 Cs2Ti2Se9 Cs2TiSe3 Cs3Sc11Se18
2022-06-24 21:42:15.718438
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004580239).
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 agm004580239
data_agm004580239
_cell_length_a 6.71868
_cell_length_b 6.71868
_cell_length_c 8.84064
_cell_angle_alpha 97.62576
_cell_angle_beta 97.62576
_cell_angle_gamma 119.87695
_cell_volume 333.67218
_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 0.83087 0.16913 0.00000 1.00000
Cs2 Cs 0.16913 0.83087 0.00000 1.00000
Sc1 Sc 0.33228 0.66772 0.50000 1.00000
Sc2 Sc 0.66772 0.33228 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Se1 Se 0.73887 0.73887 0.67339 1.00000
Se2 Se 0.06343 0.38062 0.67488 1.00000
Se3 Se 0.26113 0.26113 0.32661 1.00000
Se4 Se 0.38062 0.06343 0.67488 1.00000
Se5 Se 0.93657 0.61938 0.32512 1.00000
Se6 Se 0.61938 0.93657 0.32512 1.00000
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