Ba2(TiS2)5
Alexandria ALEXAlex-ID: agm007906997 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C10_17_spg12
Ba(TiS2)4 Ba2TiS4 Ti3S4
2024-09-25 04:59:01.665851
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007906997).
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 agm007906997
data_agm007906997
_cell_length_a 6.00324
_cell_length_b 7.82603
_cell_length_c 9.20202
_cell_angle_alpha 86.18544
_cell_angle_beta 109.00913
_cell_angle_gamma 104.16573
_cell_volume 396.27889
_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
Ba1 Ba 0.42736 0.49197 0.71818 1.00000
Ba2 Ba 0.57264 0.50803 0.28182 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Ti2 Ti 0.40360 0.99684 0.29708 1.00000
Ti3 Ti 0.80209 0.99635 0.10190 1.00000
Ti4 Ti 0.19791 0.00365 0.89810 1.00000
Ti5 Ti 0.59640 0.00316 0.70292 1.00000
S1 S 0.60231 0.80586 0.50105 1.00000
S2 S 0.19958 0.81304 0.69725 1.00000
S3 S 0.80724 0.81269 0.89916 1.00000
S4 S 0.39913 0.81039 0.09096 1.00000
S5 S 0.01365 0.80968 0.29907 1.00000
S6 S 0.98635 0.19032 0.70093 1.00000
S7 S 0.60087 0.18961 0.90904 1.00000
S8 S 0.19276 0.18731 0.10084 1.00000
S9 S 0.80042 0.18696 0.30275 1.00000
S10 S 0.39769 0.19414 0.49895 1.00000
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