TiCrTePS
Alexandria ALEXAlex-ID: agm002125367 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE_278_spg160
TiTe2 TiTe5 CrP Ti3S4
2021-11-13 00:41:41.619524
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002125367).
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 agm002125367
data_agm002125367
_cell_length_a 3.98759
_cell_length_b 3.98759
_cell_length_c 22.04901
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 303.62742
_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 0.00000 0.00000 0.01395 1.00000
Ti2 Ti 0.33333 0.66667 0.68062 1.00000
Ti3 Ti 0.66667 0.33333 0.34728 1.00000
Cr1 Cr 0.00000 0.00000 0.74750 1.00000
Cr2 Cr 0.33333 0.66667 0.41417 1.00000
Cr3 Cr 0.66667 0.33333 0.08084 1.00000
Te1 Te 0.00000 0.00000 0.15335 1.00000
Te2 Te 0.33333 0.66667 0.82002 1.00000
Te3 Te 0.66667 0.33333 0.48668 1.00000
P1 P 0.00000 0.00000 0.40119 1.00000
P2 P 0.33333 0.66667 0.06786 1.00000
P3 P 0.66667 0.33333 0.73453 1.00000
S1 S 0.00000 0.00000 0.63739 1.00000
S2 S 0.33333 0.66667 0.30406 1.00000
S3 S 0.66667 0.33333 0.97073 1.00000
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