Tl2Te11W9
Alexandria ALEXAlex-ID: agm007991640 · Space group: R-3 (#148)
Basic Information
Formula
Tl2Te11W9
Alex-ID
agm007991640
Elements
3
Sites
44
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,193.03
ų
Cell a
14.0563
Å
Cell b
14.0563
Å
Cell c
14.0563
Å
α angle
43.48
°
β angle
43.48
°
γ angle
43.48
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tl2Te11W9
Tl
4.00 · 9.1%
Te
22.00 · 50.0%
W
18.00 · 40.9%
Energy & Stability
Energy above hull
0.0391
eV/atom
Formation energy
-0.0742
eV/atom
Corrected total energy
-315.0057
eV
Raw total energy
-315.0058
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
14.3564
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B9C11_0_spg148
Decomposition
Te2W Tl2Te W
Computed at
2024-08-24 23:45:35.916869
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: agm007991640).
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 agm007991640
data_agm007991640
_cell_length_a 14.05625
_cell_length_b 14.05625
_cell_length_c 14.05625
_cell_angle_alpha 43.47941
_cell_angle_beta 43.47941
_cell_angle_gamma 43.47941
_cell_volume 1193.03058
_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 0.82613 0.82613 0.82613 1.00000
Tl2 Tl 0.17387 0.17387 0.17387 1.00000
Tl3 Tl 0.26484 0.26484 0.26484 1.00000
Tl4 Tl 0.73516 0.73516 0.73516 1.00000
Te1 Te 0.64443 0.00041 0.27152 1.00000
Te2 Te 0.27152 0.64443 0.00041 1.00000
Te3 Te 0.00041 0.27152 0.64443 1.00000
Te4 Te 0.35557 0.99959 0.72848 1.00000
Te5 Te 0.72848 0.35557 0.99959 1.00000
Te6 Te 0.99959 0.72848 0.35557 1.00000
Te7 Te 0.71564 0.08253 0.43977 1.00000
Te8 Te 0.43977 0.71564 0.08253 1.00000
Te9 Te 0.08253 0.43977 0.71564 1.00000
Te10 Te 0.28436 0.91747 0.56023 1.00000
Te11 Te 0.56023 0.28436 0.91747 1.00000
Te12 Te 0.91747 0.56023 0.28436 1.00000
Te13 Te 0.45752 0.15647 0.79133 1.00000
Te14 Te 0.79133 0.45752 0.15647 1.00000
Te15 Te 0.15647 0.79133 0.45752 1.00000
Te16 Te 0.54248 0.84353 0.20867 1.00000
Te17 Te 0.20867 0.54248 0.84353 1.00000
Te18 Te 0.84353 0.20867 0.54248 1.00000
Te19 Te 0.08890 0.08890 0.08890 1.00000
Te20 Te 0.91110 0.91110 0.91110 1.00000
Te21 Te 0.34966 0.34966 0.34966 1.00000
Te22 Te 0.65034 0.65034 0.65034 1.00000
W1 W 0.87384 0.04095 0.17403 1.00000
W2 W 0.17403 0.87384 0.04095 1.00000
W3 W 0.04095 0.17403 0.87384 1.00000
W4 W 0.12616 0.95905 0.82597 1.00000
W5 W 0.82597 0.12616 0.95905 1.00000
W6 W 0.95905 0.82597 0.12616 1.00000
W7 W 0.39764 0.26937 0.56157 1.00000
W8 W 0.56157 0.39764 0.26937 1.00000
W9 W 0.26937 0.56157 0.39764 1.00000
W10 W 0.60236 0.73063 0.43843 1.00000
W11 W 0.43843 0.60236 0.73063 1.00000
W12 W 0.73063 0.43843 0.60236 1.00000
W13 W 0.31855 0.47504 0.61763 1.00000
W14 W 0.61763 0.31855 0.47504 1.00000
W15 W 0.47504 0.61763 0.31855 1.00000
W16 W 0.68145 0.52496 0.38237 1.00000
W17 W 0.38237 0.68145 0.52496 1.00000
W18 W 0.52496 0.38237 0.68145 1.00000
