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HEAS Data Platform · Materials Science Database

Tl9SbTe6

Alexandria ALEX

Alex-ID: agm005274524 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Tl9SbTe6
Alex-ID
agm005274524
Elements
3
Sites
96
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
3,263.32
ų
Cell a
8.9334
Å
Cell b
8.9334
Å
Cell c
40.8912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl9SbTe6
Tl
54.00 · 56.3%
Sb
6.00 · 6.3%
Te
36.00 · 37.5%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.2819
eV/atom
Corrected total energy
-292.6713
eV
Raw total energy
-292.6713
eV

Electronic Structure

Indirect band gap
0.4825
eV
Direct band gap
0.5122
eV
DOS at Fermi level
-0.8556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C9_4_spg83

Decomposition

Tl9SbTe6

Computed at

2023-05-04 18:52:12.767300

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: agm005274524).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005274524
data_agm005274524
_cell_length_a     8.93337
_cell_length_b     8.93337
_cell_length_c     40.89116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3263.32159
_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 0.15236 0.64672 0.11325 1.00000
  Tl2 Tl 0.85929 0.65077 0.05170 1.00000
  Tl3 Tl 0.14071 0.34923 0.05170 1.00000
  Tl4 Tl 0.84764 0.35328 0.11325 1.00000
  Tl5 Tl 0.64237 0.14885 0.28099 1.00000
  Tl6 Tl 0.34733 0.13732 0.21775 1.00000
  Tl7 Tl 0.65077 0.14071 0.05170 1.00000
  Tl8 Tl 0.35328 0.15236 0.11325 1.00000
  Tl9 Tl 0.00000 0.00000 0.16456 1.00000
  Tl10 Tl 0.65267 0.86268 0.21775 1.00000
  Tl11 Tl 0.35763 0.85115 0.28099 1.00000
  Tl12 Tl 0.64672 0.84764 0.11325 1.00000
  Tl13 Tl 0.34923 0.85929 0.05170 1.00000
  Tl14 Tl 0.15045 0.64226 0.44776 1.00000
  Tl15 Tl 0.86415 0.65892 0.38587 1.00000
  Tl16 Tl 0.13732 0.65267 0.21775 1.00000
  Tl17 Tl 0.85115 0.64237 0.28099 1.00000
  Tl18 Tl 0.50000 0.50000 0.34114 1.00000
  Tl19 Tl 0.13585 0.34108 0.38587 1.00000
  Tl20 Tl 0.84955 0.35774 0.44776 1.00000
  Tl21 Tl 0.14885 0.35763 0.28099 1.00000
  Tl22 Tl 0.86268 0.34733 0.21775 1.00000
  Tl23 Tl 0.65892 0.13585 0.61413 1.00000
  Tl24 Tl 0.35774 0.15045 0.55224 1.00000
  Tl25 Tl 0.65892 0.13585 0.38587 1.00000
  Tl26 Tl 0.35774 0.15045 0.44776 1.00000
  Tl27 Tl 0.00000 0.00000 0.50000 1.00000
  Tl28 Tl 0.64226 0.84955 0.55224 1.00000
  Tl29 Tl 0.34108 0.86415 0.61413 1.00000
  Tl30 Tl 0.64226 0.84955 0.44776 1.00000
  Tl31 Tl 0.34108 0.86415 0.38587 1.00000
  Tl32 Tl 0.13732 0.65267 0.78225 1.00000
  Tl33 Tl 0.85115 0.64237 0.71901 1.00000
  Tl34 Tl 0.15045 0.64226 0.55224 1.00000
  Tl35 Tl 0.86415 0.65892 0.61413 1.00000
  Tl36 Tl 0.50000 0.50000 0.65886 1.00000
  Tl37 Tl 0.14885 0.35763 0.71901 1.00000
  Tl38 Tl 0.86268 0.34733 0.78225 1.00000
  Tl39 Tl 0.13585 0.34108 0.61413 1.00000
  Tl40 Tl 0.84955 0.35774 0.55224 1.00000
  Tl41 Tl 0.65077 0.14071 0.94830 1.00000
  Tl42 Tl 0.35328 0.15236 0.88675 1.00000
  Tl43 Tl 0.64237 0.14885 0.71901 1.00000
  Tl44 Tl 0.34733 0.13732 0.78225 1.00000
  Tl45 Tl 0.00000 0.00000 0.00000 1.00000
  Tl46 Tl 0.00000 0.00000 0.83544 1.00000
  Tl47 Tl 0.64672 0.84764 0.88675 1.00000
  Tl48 Tl 0.34923 0.85929 0.94830 1.00000
  Tl49 Tl 0.65267 0.86268 0.78225 1.00000
  Tl50 Tl 0.35763 0.85115 0.71901 1.00000
  Tl51 Tl 0.15236 0.64672 0.88675 1.00000
  Tl52 Tl 0.85929 0.65077 0.94830 1.00000
  Tl53 Tl 0.14071 0.34923 0.94830 1.00000
  Tl54 Tl 0.84764 0.35328 0.88675 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.33041 1.00000
  Sb3 Sb 0.50000 0.50000 0.50000 1.00000
  Sb4 Sb 0.50000 0.50000 0.17163 1.00000
  Sb5 Sb 0.00000 0.00000 0.66959 1.00000
  Sb6 Sb 0.50000 0.50000 0.82837 1.00000
  Te1 Te 0.50000 0.50000 0.07782 1.00000
  Te2 Te 0.17885 0.35140 0.16689 1.00000
  Te3 Te 0.64860 0.17885 0.16689 1.00000
  Te4 Te 0.00000 0.00000 0.25707 1.00000
  Te5 Te 0.00000 0.00000 0.08515 1.00000
  Te6 Te 0.67780 0.84961 0.33264 1.00000
  Te7 Te 0.35140 0.82115 0.16689 1.00000
  Te8 Te 0.15039 0.67780 0.33264 1.00000
  Te9 Te 0.82115 0.64860 0.16689 1.00000
  Te10 Te 0.50000 0.50000 0.42292 1.00000
  Te11 Te 0.50000 0.50000 0.24223 1.00000
  Te12 Te 0.17863 0.34953 0.50000 1.00000
  Te13 Te 0.84961 0.32220 0.33264 1.00000
  Te14 Te 0.65047 0.17863 0.50000 1.00000
  Te15 Te 0.32220 0.15039 0.33264 1.00000
  Te16 Te 0.00000 0.00000 0.58748 1.00000
  Te17 Te 0.00000 0.00000 0.41252 1.00000
  Te18 Te 0.67780 0.84961 0.66736 1.00000
  Te19 Te 0.34953 0.82137 0.50000 1.00000
  Te20 Te 0.15039 0.67780 0.66736 1.00000
  Te21 Te 0.82137 0.65047 0.50000 1.00000
  Te22 Te 0.50000 0.50000 0.75777 1.00000
  Te23 Te 0.50000 0.50000 0.57708 1.00000
  Te24 Te 0.17885 0.35140 0.83311 1.00000
  Te25 Te 0.84961 0.32220 0.66736 1.00000
  Te26 Te 0.64860 0.17885 0.83311 1.00000
  Te27 Te 0.32220 0.15039 0.66736 1.00000
  Te28 Te 0.00000 0.00000 0.91485 1.00000
  Te29 Te 0.00000 0.00000 0.74293 1.00000
  Te30 Te 0.65094 0.82113 0.00000 1.00000
  Te31 Te 0.35140 0.82115 0.83311 1.00000
  Te32 Te 0.17887 0.65094 0.00000 1.00000
  Te33 Te 0.82115 0.64860 0.83311 1.00000
  Te34 Te 0.50000 0.50000 0.92218 1.00000
  Te35 Te 0.82113 0.34906 0.00000 1.00000
  Te36 Te 0.34906 0.17887 0.00000 1.00000
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