Ti12TlTe16
Alexandria ALEXAlex-ID: agm017257977 · Space group: P-6 (#174)
Basic Information
Formula
Ti12TlTe16
Alex-ID
agm017257977
Elements
3
Sites
58
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
1,488.63
ų
Cell a
10.6127
Å
Cell b
10.6127
Å
Cell c
15.2617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti12TlTe16
Ti
24.00 · 41.4%
Tl
2.00 · 3.4%
Te
32.00 · 55.2%
Energy & Stability
Energy above hull
0.0034
eV/atom
Formation energy
-0.7237
eV/atom
Corrected total energy
-336.7172
eV
Raw total energy
-336.7172
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
27.5733
Total magnetisation
0.0029
μB
Additional Information
Prototype ID
AB12C16_5_spg174
Decomposition
Ti3Te4 Tl
Computed at
2025-01-25 09:36:45
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017257977).
Reference
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
BibTeX
@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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm017257977
data_agm017257977
_cell_length_a 10.61271
_cell_length_b 10.61271
_cell_length_c 15.26171
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1488.62921
_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 0.12598 0.49126 0.25005 1.00000
Ti2 Ti 0.12707 0.49127 0.50000 1.00000
Ti3 Ti 0.12598 0.49126 0.74995 1.00000
Ti4 Ti 0.12710 0.49167 0.00000 1.00000
Ti5 Ti 0.36529 0.87402 0.25005 1.00000
Ti6 Ti 0.36420 0.87293 0.50000 1.00000
Ti7 Ti 0.36457 0.87290 0.00000 1.00000
Ti8 Ti 0.36529 0.87402 0.74995 1.00000
Ti9 Ti 0.50874 0.63471 0.25005 1.00000
Ti10 Ti 0.50873 0.63580 0.50000 1.00000
Ti11 Ti 0.50874 0.63471 0.74995 1.00000
Ti12 Ti 0.50833 0.63543 0.00000 1.00000
Ti13 Ti 0.49477 0.36820 0.37539 1.00000
Ti14 Ti 0.49477 0.36820 0.62461 1.00000
Ti15 Ti 0.49483 0.36863 0.87533 1.00000
Ti16 Ti 0.49483 0.36863 0.12467 1.00000
Ti17 Ti 0.63180 0.12657 0.62461 1.00000
Ti18 Ti 0.63180 0.12657 0.37539 1.00000
Ti19 Ti 0.63137 0.12619 0.87533 1.00000
Ti20 Ti 0.63137 0.12619 0.12467 1.00000
Ti21 Ti 0.87343 0.50523 0.37539 1.00000
Ti22 Ti 0.87343 0.50523 0.62461 1.00000
Ti23 Ti 0.87381 0.50517 0.87533 1.00000
Ti24 Ti 0.87381 0.50517 0.12467 1.00000
Tl1 Tl 0.00000 0.00000 0.76577 1.00000
Tl2 Tl 0.00000 0.00000 0.23423 1.00000
Te1 Te 0.05167 0.70489 0.25024 1.00000
Te2 Te 0.05195 0.70505 0.50000 1.00000
Te3 Te 0.05167 0.70489 0.74976 1.00000
Te4 Te 0.05202 0.70532 0.00000 1.00000
Te5 Te 0.33333 0.66667 0.37488 1.00000
Te6 Te 0.33333 0.66667 0.62512 1.00000
Te7 Te 0.33333 0.66667 0.87486 1.00000
Te8 Te 0.33333 0.66667 0.12514 1.00000
Te9 Te 0.29511 0.34678 0.25024 1.00000
Te10 Te 0.29495 0.34690 0.50000 1.00000
Te11 Te 0.29511 0.34678 0.74976 1.00000
Te12 Te 0.29468 0.34670 0.00000 1.00000
Te13 Te 0.65322 0.94833 0.25024 1.00000
Te14 Te 0.65310 0.94805 0.50000 1.00000
Te15 Te 0.65322 0.94833 0.74976 1.00000
Te16 Te 0.65330 0.94798 0.00000 1.00000
Te17 Te 0.34301 0.05246 0.37523 1.00000
Te18 Te 0.34301 0.05246 0.62477 1.00000
Te19 Te 0.34257 0.05230 0.87535 1.00000
Te20 Te 0.34257 0.05230 0.12465 1.00000
Te21 Te 0.70945 0.65699 0.62477 1.00000
Te22 Te 0.70945 0.65699 0.37523 1.00000
Te23 Te 0.70973 0.65743 0.87535 1.00000
Te24 Te 0.70973 0.65743 0.12465 1.00000
Te25 Te 0.66667 0.33333 0.24996 1.00000
Te26 Te 0.66667 0.33333 0.50000 1.00000
Te27 Te 0.66667 0.33333 0.00000 1.00000
Te28 Te 0.66667 0.33333 0.75004 1.00000
Te29 Te 0.94754 0.29055 0.37523 1.00000
Te30 Te 0.94770 0.29027 0.87535 1.00000
Te31 Te 0.94770 0.29027 0.12465 1.00000
Te32 Te 0.94754 0.29055 0.62477 1.00000
