Ti20(Sb3Se)3
Alexandria ALEXAlex-ID: agm005249932 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B9C20_6_spg6
Ti2Sb Ti5Se4 Ti5Sb3
2024-10-08 16:02:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005249932).
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 agm005249932
data_agm005249932
_cell_length_a 6.97115
_cell_length_b 8.30018
_cell_length_c 10.13820
_cell_angle_alpha 90.00000
_cell_angle_beta 89.60546
_cell_angle_gamma 90.00000
_cell_volume 586.60037
_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 0.82871 0.75000 0.22228 1.00000
Ti2 Ti 0.65740 0.75000 0.71027 1.00000
Ti3 Ti 0.15228 0.25000 0.78944 1.00000
Ti4 Ti 0.34092 0.25000 0.29328 1.00000
Ti5 Ti 0.32464 0.75000 0.27595 1.00000
Ti6 Ti 0.19277 0.75000 0.75679 1.00000
Ti7 Ti 0.66771 0.25000 0.71394 1.00000
Ti8 Ti 0.82256 0.25000 0.23401 1.00000
Ti9 Ti 0.68855 0.94577 0.44757 1.00000
Ti10 Ti 0.80241 0.53980 0.94592 1.00000
Ti11 Ti 0.31020 0.44644 0.55167 1.00000
Ti12 Ti 0.19630 0.06672 0.05461 1.00000
Ti13 Ti 0.31020 0.05356 0.55167 1.00000
Ti14 Ti 0.19630 0.43328 0.05461 1.00000
Ti15 Ti 0.68855 0.55423 0.44757 1.00000
Ti16 Ti 0.80241 0.96020 0.94592 1.00000
Ti17 Ti 0.02665 0.75000 0.49652 1.00000
Ti18 Ti 0.48689 0.75000 0.99159 1.00000
Ti19 Ti 0.97186 0.25000 0.50369 1.00000
Ti20 Ti 0.53430 0.25000 0.00248 1.00000
Sb1 Sb 0.56479 0.50777 0.17774 1.00000
Sb2 Sb 0.93200 0.99173 0.67813 1.00000
Sb3 Sb 0.43272 0.01305 0.82136 1.00000
Sb4 Sb 0.06721 0.49154 0.32405 1.00000
Sb5 Sb 0.43272 0.48695 0.82136 1.00000
Sb6 Sb 0.06721 0.00846 0.32405 1.00000
Sb7 Sb 0.56479 0.99223 0.17774 1.00000
Sb8 Sb 0.93200 0.50827 0.67813 1.00000
Sb9 Sb 0.08885 0.75000 0.02198 1.00000
Se1 Se 0.41225 0.75000 0.52533 1.00000
Se2 Se 0.91687 0.25000 0.98712 1.00000
Se3 Se 0.58695 0.25000 0.47323 1.00000
