Ta3Ti(TeS3)2
Alexandria ALEXAlex-ID: agm071545264 · Space group: P4_332 (#212)
Basic Information
Formula
Ta3Ti(TeS3)2
Alex-ID
agm071545264
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,043.88
ų
Cell a
10.1442
Å
Cell b
10.1442
Å
Cell c
10.1442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ti(TeS3)2
Ta
12.00 · 25.0%
Ti
4.00 · 8.3%
Te
8.00 · 16.7%
S
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1688
eV/atom
Formation energy
-1.1876
eV/atom
Corrected total energy
-355.0066
eV
Raw total energy
-339.0836
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
33.6013
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_651_spg212
Decomposition
TiTe5 Ta4TiS8 Te
Computed at
2024-09-10 15:56:07.715869
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: agm071545264).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071545264
data_agm071545264
_cell_length_a 10.14418
_cell_length_b 10.14418
_cell_length_c 10.14418
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1043.88060
_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
Ta1 Ta 0.62500 0.13119 0.11881 1.00000
Ta2 Ta 0.87500 0.86881 0.61881 1.00000
Ta3 Ta 0.37500 0.63119 0.38119 1.00000
Ta4 Ta 0.12500 0.36881 0.88119 1.00000
Ta5 Ta 0.11881 0.62500 0.13119 1.00000
Ta6 Ta 0.61881 0.87500 0.86881 1.00000
Ta7 Ta 0.38119 0.37500 0.63119 1.00000
Ta8 Ta 0.88119 0.12500 0.36881 1.00000
Ta9 Ta 0.13119 0.11881 0.62500 1.00000
Ta10 Ta 0.86881 0.61881 0.87500 1.00000
Ta11 Ta 0.63119 0.38119 0.37500 1.00000
Ta12 Ta 0.36881 0.88119 0.12500 1.00000
Ti1 Ti 0.62500 0.62500 0.62500 1.00000
Ti2 Ti 0.87500 0.37500 0.12500 1.00000
Ti3 Ti 0.37500 0.12500 0.87500 1.00000
Ti4 Ti 0.12500 0.87500 0.37500 1.00000
Te1 Te 0.35587 0.35587 0.35587 1.00000
Te2 Te 0.14413 0.64413 0.85587 1.00000
Te3 Te 0.64413 0.85587 0.14413 1.00000
Te4 Te 0.85587 0.14413 0.64413 1.00000
Te5 Te 0.60587 0.10587 0.39413 1.00000
Te6 Te 0.89413 0.89413 0.89413 1.00000
Te7 Te 0.10587 0.39413 0.60587 1.00000
Te8 Te 0.39413 0.60587 0.10587 1.00000
S1 S 0.63189 0.37341 0.12916 1.00000
S2 S 0.86811 0.62659 0.62916 1.00000
S3 S 0.36811 0.87341 0.37084 1.00000
S4 S 0.13189 0.12659 0.87084 1.00000
S5 S 0.12916 0.63189 0.37341 1.00000
S6 S 0.62916 0.86811 0.62659 1.00000
S7 S 0.37084 0.36811 0.87341 1.00000
S8 S 0.87084 0.13189 0.12659 1.00000
S9 S 0.37341 0.12916 0.63189 1.00000
S10 S 0.62659 0.62916 0.86811 1.00000
S11 S 0.87341 0.37084 0.36811 1.00000
S12 S 0.12659 0.87084 0.13189 1.00000
S13 S 0.62341 0.38189 0.62084 1.00000
S14 S 0.87659 0.61811 0.12084 1.00000
S15 S 0.12341 0.11811 0.37916 1.00000
S16 S 0.37659 0.88189 0.87916 1.00000
S17 S 0.88189 0.87916 0.37659 1.00000
S18 S 0.11811 0.37916 0.12341 1.00000
S19 S 0.61811 0.12084 0.87659 1.00000
S20 S 0.38189 0.62084 0.62341 1.00000
S21 S 0.37916 0.12341 0.11811 1.00000
S22 S 0.87916 0.37659 0.88189 1.00000
S23 S 0.62084 0.62341 0.38189 1.00000
S24 S 0.12084 0.87659 0.61811 1.00000
