TlInTe2
Alexandria ALEXAlex-ID: agm005709358 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_635_spg15
TlInTe2
2023-07-12 07:25:11.063757
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709358).
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 agm005709358
data_agm005709358
_cell_length_a 8.77729
_cell_length_b 8.77729
_cell_length_c 16.75406
_cell_angle_alpha 83.61239
_cell_angle_beta 83.61238
_cell_angle_gamma 90.15939
_cell_volume 1274.61991
_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
Tl1 Tl 0.66203 0.71304 0.87849 1.00000
Tl2 Tl 0.28696 0.33797 0.62151 1.00000
Tl3 Tl 0.33797 0.28696 0.12151 1.00000
Tl4 Tl 0.71304 0.66203 0.37849 1.00000
Tl5 Tl 0.13473 0.84331 0.60029 1.00000
Tl6 Tl 0.15669 0.86527 0.89971 1.00000
Tl7 Tl 0.86527 0.15669 0.39971 1.00000
Tl8 Tl 0.84331 0.13473 0.10029 1.00000
In1 In 0.42314 0.29243 0.84188 1.00000
In2 In 0.70757 0.57686 0.65812 1.00000
In3 In 0.57686 0.70757 0.15812 1.00000
In4 In 0.29243 0.42314 0.34188 1.00000
In5 In 0.70523 0.07992 0.65573 1.00000
In6 In 0.92008 0.29477 0.84427 1.00000
In7 In 0.29477 0.92008 0.34427 1.00000
In8 In 0.07992 0.70523 0.15573 1.00000
Te1 Te 0.64697 0.31698 0.94907 1.00000
Te2 Te 0.68302 0.35303 0.55093 1.00000
Te3 Te 0.35303 0.68302 0.05093 1.00000
Te4 Te 0.31698 0.64697 0.44907 1.00000
Te5 Te 0.41630 0.04192 0.74900 1.00000
Te6 Te 0.95808 0.58370 0.75100 1.00000
Te7 Te 0.58370 0.95808 0.25100 1.00000
Te8 Te 0.04192 0.41630 0.24900 1.00000
Te9 Te 0.76527 0.85084 0.54950 1.00000
Te10 Te 0.14916 0.23473 0.95050 1.00000
Te11 Te 0.23473 0.14916 0.45050 1.00000
Te12 Te 0.85084 0.76527 0.04950 1.00000
Te13 Te 0.95111 0.04889 0.75000 1.00000
Te14 Te 0.04889 0.95111 0.25000 1.00000
Te15 Te 0.41434 0.58566 0.75000 1.00000
Te16 Te 0.58566 0.41434 0.25000 1.00000
