U2TiNiS5
Alexandria ALEXAlex-ID: agm005149872 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_211_spg36
U8TiS17 U2S3 Ti3S4 UNiS2
2023-01-19 13:53:15.711162
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149872).
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 agm005149872
data_agm005149872
_cell_length_a 3.63015
_cell_length_b 7.96177
_cell_length_c 11.33741
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.17783
_cell_volume 319.05006
_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 0.88637 0.77273 0.84446 1.00000
U2 U 0.12435 0.24870 0.70015 1.00000
U3 U 0.11363 0.22727 0.34446 1.00000
U4 U 0.87565 0.75130 0.20015 1.00000
Ti1 Ti 0.82351 0.64702 0.51908 1.00000
Ti2 Ti 0.17649 0.35298 0.01908 1.00000
Ni1 Ni 0.55896 0.11792 0.92382 1.00000
Ni2 Ni 0.44104 0.88208 0.42382 1.00000
S1 S 0.34035 0.68069 0.02131 1.00000
S2 S 0.69495 0.38989 0.86738 1.00000
S3 S 0.49839 0.99678 0.75074 1.00000
S4 S 0.30739 0.61478 0.67479 1.00000
S5 S 0.98124 0.96247 0.52223 1.00000
S6 S 0.65965 0.31931 0.52131 1.00000
S7 S 0.30505 0.61011 0.36738 1.00000
S8 S 0.50161 0.00322 0.25074 1.00000
S9 S 0.69261 0.38522 0.17479 1.00000
S10 S 0.01876 0.03753 0.02223 1.00000
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