Ti2VS6
Alexandria ALEXAlex-ID: agm005689084 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2392_spg12
V5S8 TiS2 VS4
2023-07-09 17:22:13.611707
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689084).
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 agm005689084
data_agm005689084
_cell_length_a 3.33314
_cell_length_b 7.11761
_cell_length_c 8.58785
_cell_angle_alpha 112.31982
_cell_angle_beta 89.99988
_cell_angle_gamma 103.54138
_cell_volume 182.33654
_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
Ti1 Ti 0.66531 0.33065 0.82950 1.00000
Ti2 Ti 0.33467 0.66937 0.17050 1.00000
V1 V 0.00000 1.00000 0.50000 1.00000
S1 S 0.29954 0.59911 0.86900 1.00000
S2 S 0.70044 0.40091 0.13100 1.00000
S3 S 0.96806 0.93615 0.20737 1.00000
S4 S 0.62923 0.25846 0.53117 1.00000
S5 S 0.03192 0.06386 0.79263 1.00000
S6 S 0.37077 0.74154 0.46883 1.00000
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