U4TiS
Alexandria ALEXAlex-ID: agm013476019 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_3426_spg11
U2Ti U2S
2024-07-20 12:17:39.618351
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013476019).
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 agm013476019
data_agm013476019
_cell_length_a 6.60881
_cell_length_b 4.86747
_cell_length_c 14.54567
_cell_angle_alpha 75.18275
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 452.34835
_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
U1 U 0.00661 0.29368 0.41485 1.00000
U2 U 0.99339 0.70632 0.58515 1.00000
U3 U 0.49341 0.79372 0.91486 1.00000
U4 U 0.50659 0.20628 0.08514 1.00000
U5 U 0.75000 0.23254 0.55586 1.00000
U6 U 0.25000 0.76746 0.44414 1.00000
U7 U 0.75000 0.73251 0.05588 1.00000
U8 U 0.25000 0.26749 0.94412 1.00000
U9 U 0.99341 0.20628 0.08514 1.00000
U10 U 0.00659 0.79372 0.91486 1.00000
U11 U 0.50661 0.70632 0.58515 1.00000
U12 U 0.49339 0.29368 0.41485 1.00000
U13 U 1.00000 0.25001 0.75000 1.00000
U14 U 0.00000 0.74999 0.25000 1.00000
U15 U 0.50000 0.74999 0.25000 1.00000
U16 U 0.50000 0.25001 0.75000 1.00000
Ti1 Ti 0.25000 0.17865 0.60077 1.00000
Ti2 Ti 0.75000 0.82135 0.39923 1.00000
Ti3 Ti 0.25000 0.67862 0.10077 1.00000
Ti4 Ti 0.75000 0.32138 0.89923 1.00000
S1 S 0.75000 0.25064 0.24715 1.00000
S2 S 0.25000 0.74936 0.75285 1.00000
S3 S 0.75000 0.75067 0.74714 1.00000
S4 S 0.25000 0.24933 0.25286 1.00000
