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Zr2Tl2Te6Pd

Alexandria ALEX

Alex-ID: agm004587735 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Tl2Te6Pd
Alex-ID
agm004587735
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.64
ų
Cell a
7.0651
Å
Cell b
7.0651
Å
Cell c
8.5777
Å
α angle
98.28
°
β angle
98.28
°
γ angle
119.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Tl2Te6Pd
Zr
2.00 · 18.2%
Tl
2.00 · 18.2%
Te
6.00 · 54.5%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.5517
eV/atom
Corrected total energy
-51.9402
eV
Raw total energy
-51.9402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
5.4475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Zr4TlTe8 ZrTlTe3Pd ZrTl2Te3 TlTe3Pd2

Computed at

2022-06-25 06:24:28.741056

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: agm004587735).

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 agm004587735
data_agm004587735
_cell_length_a     7.06513
_cell_length_b     7.06513
_cell_length_c     8.57770
_cell_angle_alpha  98.28190
_cell_angle_beta   98.28189
_cell_angle_gamma  119.36497
_cell_volume       357.63704
_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
  Zr1 Zr 0.31766 0.68234 0.50000 1.00000
  Zr2 Zr 0.68234 0.31766 0.50000 1.00000
  Tl1 Tl 0.83377 0.16623 0.00000 1.00000
  Tl2 Tl 0.16623 0.83377 0.00000 1.00000
  Te1 Te 0.74262 0.74262 0.68424 1.00000
  Te2 Te 0.09320 0.40851 0.71286 1.00000
  Te3 Te 0.25738 0.25738 0.31576 1.00000
  Te4 Te 0.40851 0.09320 0.71286 1.00000
  Te5 Te 0.90680 0.59149 0.28714 1.00000
  Te6 Te 0.59149 0.90680 0.28714 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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