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Tb3Tl2InTe6

Alexandria ALEX

Alex-ID: agm044785698 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Tl2InTe6
Alex-ID
agm044785698
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.32
ų
Cell a
7.7122
Å
Cell b
7.7122
Å
Cell c
8.5582
Å
α angle
81.37
°
β angle
98.63
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Tl2InTe6
Tb
3.00 · 25.0%
Tl
2.00 · 16.7%
In
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0289
eV/atom
Corrected total energy
-52.5958
eV
Raw total energy
-52.5958
eV

Electronic Structure

Indirect band gap
0.4317
eV
Direct band gap
1.0729
eV
DOS at Fermi level
-0.0955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tb3Tl2InTe6

Computed at

2025-02-05 10:55:48

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: agm044785698).

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 agm044785698
data_agm044785698
_cell_length_a     7.71223
_cell_length_b     7.71223
_cell_length_c     8.55820
_cell_angle_alpha  81.36853
_cell_angle_beta   98.63147
_cell_angle_gamma  59.96231
_cell_volume       420.32214
_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 0.16721 0.16721 0.00000 1.00000
  Tb2 Tb 0.83279 0.83279 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.33369 0.33369 0.50000 1.00000
  Tl2 Tl 0.66631 0.66631 0.50000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.42573 0.90542 0.78385 1.00000
  Te2 Te 0.23641 0.76359 0.21580 1.00000
  Te3 Te 0.57427 0.09458 0.21615 1.00000
  Te4 Te 0.09458 0.57427 0.78385 1.00000
  Te5 Te 0.76359 0.23641 0.78420 1.00000
  Te6 Te 0.90542 0.42573 0.21615 1.00000
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