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Tb3Tl3CuTe8

Alexandria ALEX

Alex-ID: agm004693136 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Tl3CuTe8
Alex-ID
agm004693136
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
542.21
ų
Cell a
8.7158
Å
Cell b
8.7140
Å
Cell c
9.6574
Å
α angle
116.81
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tl3CuTe8
Tb
3.00 · 20.0%
Tl
3.00 · 20.0%
Cu
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.7218
eV/atom
Corrected total energy
-61.1168
eV
Raw total energy
-61.1168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1414
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

TbTlTe2 TbTe3 Tl(CuTe)2 Te

Computed at

2023-02-08 13:23:38.722750

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: agm004693136).

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 agm004693136
data_agm004693136
_cell_length_a     8.71578
_cell_length_b     8.71397
_cell_length_c     9.65741
_cell_angle_alpha  116.80908
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00686
_cell_volume       542.21193
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26072 0.52143 0.28220 1.00000
  Te2 Te 0.73928 0.47857 0.71780 1.00000
  Te3 Te 0.78165 0.56330 0.30297 1.00000
  Te4 Te 0.21835 0.43670 0.69703 1.00000
  Te5 Te 0.77988 0.02188 0.30105 1.00000
  Te6 Te 0.22012 0.97812 0.69895 1.00000
  Te7 Te 0.24200 0.02188 0.30105 1.00000
  Te8 Te 0.75800 0.97812 0.69895 1.00000
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