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Tl2TeI5

Alexandria ALEX

Alex-ID: agm005896643 · Space group: Cmcm (#63)

Basic Information

Formula
Tl2TeI5
Alex-ID
agm005896643
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
851.50
ų
Cell a
6.7866
Å
Cell b
9.1559
Å
Cell c
14.7542
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2TeI5
Tl
4.00 · 25.0%
Te
2.00 · 12.5%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.3623
eV/atom
Corrected total energy
-37.0460
eV
Raw total energy
-37.0460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_412_spg63

Decomposition

Tl2TeI6 Te TlI

Computed at

2023-09-05 15:58:26

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: agm005896643).

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 agm005896643
data_agm005896643
_cell_length_a     6.78660
_cell_length_b     9.15587
_cell_length_c     14.75422
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  111.75352
_cell_volume       851.49886
_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 0.82936 0.65872 0.41363 1.00000
  Tl2 Tl 0.82936 0.65872 0.08637 1.00000
  Tl3 Tl 0.17064 0.34128 0.58637 1.00000
  Tl4 Tl 0.17064 0.34128 0.91363 1.00000
  Te1 Te 0.83181 0.66362 0.75000 1.00000
  Te2 Te 0.16819 0.33638 0.25000 1.00000
  I1 I 0.95156 0.90313 0.88841 1.00000
  I2 I 0.95156 0.90313 0.61159 1.00000
  I3 I 0.29662 0.59324 0.39824 1.00000
  I4 I 0.29662 0.59324 0.10176 1.00000
  I5 I 0.67918 0.35837 0.25000 1.00000
  I6 I 0.32082 0.64163 0.75000 1.00000
  I7 I 0.70338 0.40676 0.60176 1.00000
  I8 I 0.70338 0.40676 0.89824 1.00000
  I9 I 0.04844 0.09687 0.11159 1.00000
  I10 I 0.04844 0.09687 0.38841 1.00000
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