Ti12TlSe16
Alexandria ALEXAlex-ID: agm017290293 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB12C16_3_spg2
Ti3Se4 Tl
2025-01-03 19:36:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017290293).
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 agm017290293
data_agm017290293
_cell_length_a 7.11882
_cell_length_b 9.94990
_cell_length_c 10.56786
_cell_angle_alpha 118.09013
_cell_angle_beta 109.67968
_cell_angle_gamma 89.99618
_cell_volume 610.37021
_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 0.93860 0.48933 0.12915 1.00000
Ti2 Ti 0.43847 0.48973 0.12986 1.00000
Ti3 Ti 0.12909 0.64133 0.51132 1.00000
Ti4 Ti 0.62906 0.63861 0.50979 1.00000
Ti5 Ti 0.05484 0.87122 0.36147 1.00000
Ti6 Ti 0.55263 0.86945 0.35844 1.00000
Ti7 Ti 0.06026 0.50846 0.87059 1.00000
Ti8 Ti 0.55838 0.50852 0.87082 1.00000
Ti9 Ti 0.86735 0.36227 0.49148 1.00000
Ti10 Ti 0.37196 0.36200 0.49142 1.00000
Ti11 Ti 0.94501 0.12964 0.63813 1.00000
Ti12 Ti 0.44097 0.12936 0.63784 1.00000
Tl1 Tl 0.84582 0.00015 0.99940 1.00000
Se1 Se 0.70749 0.33293 0.66716 1.00000
Se2 Se 0.20702 0.33384 0.66606 1.00000
Se3 Se 0.29039 0.66654 0.33351 1.00000
Se4 Se 0.79060 0.66667 0.33332 1.00000
Se5 Se 0.52390 0.35098 0.30003 1.00000
Se6 Se 0.02554 0.35327 0.30265 1.00000
Se7 Se 0.69745 0.94902 0.64628 1.00000
Se8 Se 0.19855 0.94957 0.64924 1.00000
Se9 Se 0.39910 0.69899 0.05057 1.00000
Se10 Se 0.89974 0.69826 0.05103 1.00000
Se11 Se 0.47412 0.65044 0.70134 1.00000
Se12 Se 0.97475 0.65052 0.70155 1.00000
Se13 Se 0.29897 0.05086 0.34959 1.00000
Se14 Se 0.79800 0.05077 0.34971 1.00000
Se15 Se 0.59755 0.29865 0.94918 1.00000
Se16 Se 0.09904 0.29860 0.94904 1.00000
