Ti3NbSe20
Alexandria ALEXAlex-ID: agm008242519 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C20_2_spg5
TiSe5 Nb2Se9 Se
2024-05-06 00:22:43.740572
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008242519).
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 agm008242519
data_agm008242519
_cell_length_a 3.59481
_cell_length_b 7.64484
_cell_length_c 25.72972
_cell_angle_alpha 86.45644
_cell_angle_beta 106.69482
_cell_angle_gamma 103.54106
_cell_volume 658.45385
_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 0.67281 0.34645 0.49971 1.00000
Ti2 Ti 0.81505 0.62297 0.25397 1.00000
Ti3 Ti 0.80826 0.62283 0.74646 1.00000
Nb1 Nb 0.70876 0.41777 0.99987 1.00000
Se1 Se 0.19474 0.19557 0.04709 1.00000
Se2 Se 0.17410 0.14213 0.54718 1.00000
Se3 Se 0.32722 0.83791 0.21047 1.00000
Se4 Se 0.29470 0.81732 0.69525 1.00000
Se5 Se 0.99997 0.19543 0.95192 1.00000
Se6 Se 0.96662 0.14219 0.45148 1.00000
Se7 Se 0.52370 0.81750 0.30586 1.00000
Se8 Se 0.51170 0.83780 0.79072 1.00000
Se9 Se 0.17271 0.36187 0.24767 1.00000
Se10 Se 0.18869 0.36172 0.75186 1.00000
Se11 Se 0.34028 0.68007 0.00032 1.00000
Se12 Se 0.30442 0.60866 0.50020 1.00000
Se13 Se 0.99667 0.59067 0.09629 1.00000
Se14 Se 0.96742 0.53613 0.59154 1.00000
Se15 Se 0.52344 0.45163 0.15887 1.00000
Se16 Se 0.51323 0.41748 0.65737 1.00000
Se17 Se 0.59436 0.59050 0.90402 1.00000
Se18 Se 0.56885 0.53628 0.40859 1.00000
Se19 Se 0.90410 0.41768 0.34233 1.00000
Se20 Se 0.92821 0.45145 0.84095 1.00000
