Ti12TlS16
Alexandria ALEXAlex-ID: agm017363401 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB12C16_3_spg2
Ti12TlS16
2024-12-04 14:21:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017363401).
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 agm017363401
data_agm017363401
_cell_length_a 10.11549
_cell_length_b 10.11549
_cell_length_c 9.52294
_cell_angle_alpha 61.93488
_cell_angle_beta 118.06512
_cell_angle_gamma 140.79854
_cell_volume 533.57470
_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 0.88159 0.11841 0.86710 1.00000
Ti2 Ti 0.38071 0.61929 0.86793 1.00000
Ti3 Ti 0.69121 0.30879 0.64490 1.00000
Ti4 Ti 0.19141 0.80859 0.64567 1.00000
Ti5 Ti 0.80304 0.19696 0.48859 1.00000
Ti6 Ti 0.30164 0.69836 0.48691 1.00000
Ti7 Ti 0.12078 0.38230 0.13243 1.00000
Ti8 Ti 0.61770 0.87922 0.13243 1.00000
Ti9 Ti 0.30765 0.19030 0.35594 1.00000
Ti10 Ti 0.80970 0.69235 0.35594 1.00000
Ti11 Ti 0.19555 0.30163 0.51131 1.00000
Ti12 Ti 0.69837 0.80445 0.51131 1.00000
Tl1 Tl 0.62444 0.37556 0.99850 1.00000
S1 S 0.45845 0.54155 0.33378 1.00000
S2 S 0.95809 0.04191 0.33263 1.00000
S3 S 0.54165 0.95841 0.66687 1.00000
S4 S 0.04159 0.45835 0.66687 1.00000
S5 S 0.27816 0.72184 0.94986 1.00000
S6 S 0.77913 0.22087 0.94945 1.00000
S7 S 0.15006 0.84994 0.35762 1.00000
S8 S 0.65031 0.34969 0.35849 1.00000
S9 S 0.44510 0.55490 0.69119 1.00000
S10 S 0.94652 0.05348 0.69316 1.00000
S11 S 0.72213 0.77798 0.05030 1.00000
S12 S 0.22202 0.27787 0.05030 1.00000
S13 S 0.85016 0.65060 0.64381 1.00000
S14 S 0.34940 0.14984 0.64381 1.00000
S15 S 0.55305 0.94673 0.30623 1.00000
S16 S 0.05327 0.44695 0.30623 1.00000
