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Ti2Tl2Te6Pd

Alexandria ALEX

Alex-ID: agm004580499 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Tl2Te6Pd
Alex-ID
agm004580499
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.83
ų
Cell a
6.8313
Å
Cell b
6.8313
Å
Cell c
8.5228
Å
α angle
98.26
°
β angle
98.26
°
γ angle
119.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Tl2Te6Pd
Ti
2.00 · 18.2%
Tl
2.00 · 18.2%
Te
6.00 · 54.5%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.4561
eV/atom
Corrected total energy
-49.5818
eV
Raw total energy
-49.5818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.0446
Total magnetisation
-0.0026
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ti4TlTe8 Tl2Te TlTe3Pd2

Computed at

2022-06-25 03:38:35.615946

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: agm004580499).

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 agm004580499
data_agm004580499
_cell_length_a     6.83128
_cell_length_b     6.83128
_cell_length_c     8.52279
_cell_angle_alpha  98.25564
_cell_angle_beta   98.25564
_cell_angle_gamma  119.22181
_cell_volume       332.83491
_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
  Ti1 Ti 0.30945 0.69055 0.50000 1.00000
  Ti2 Ti 0.69055 0.30945 0.50000 1.00000
  Tl1 Tl 0.84475 0.15525 0.00000 1.00000
  Tl2 Tl 0.15525 0.84475 0.00000 1.00000
  Te1 Te 0.71889 0.71889 0.67063 1.00000
  Te2 Te 0.09347 0.41647 0.70814 1.00000
  Te3 Te 0.28111 0.28111 0.32937 1.00000
  Te4 Te 0.41647 0.09347 0.70814 1.00000
  Te5 Te 0.90653 0.58353 0.29186 1.00000
  Te6 Te 0.58353 0.90653 0.29186 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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