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Te3Pd2Cl

Alexandria ALEX

Alex-ID: agm005698203 · Space group: R-3m (#166)

Basic Information

Formula
Te3Pd2Cl
Alex-ID
agm005698203
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
311.73
ų
Cell a
8.0236
Å
Cell b
8.0236
Å
Cell c
7.2610
Å
α angle
56.46
°
β angle
56.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Pd2Cl
Te
6.00 · 50.0%
Pd
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-0.3156
eV/atom
Corrected total energy
-45.9165
eV
Raw total energy
-45.9165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
12.7564
Total magnetisation
0.0088
μB

Additional Information

Prototype ID

AB2C3_243_spg166

Decomposition

Te2Pd Te2Pd3 TeCl4

Computed at

2023-08-17 07:19:01.937742

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: agm005698203).

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 agm005698203
data_agm005698203
_cell_length_a     8.02359
_cell_length_b     8.02359
_cell_length_c     7.26096
_cell_angle_alpha  56.46112
_cell_angle_beta   56.46111
_cell_angle_gamma  60.00005
_cell_volume       311.73471
_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
  Te1 Te 0.24974 0.74386 0.75665 1.00000
  Te2 Te 0.74386 0.24974 0.75665 1.00000
  Te3 Te 0.24974 0.24974 0.75665 1.00000
  Te4 Te 0.25614 0.75026 0.24335 1.00000
  Te5 Te 0.75026 0.25614 0.24335 1.00000
  Te6 Te 0.75026 0.75026 0.24335 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.24615 0.24615 0.26156 1.00000
  Cl2 Cl 0.75385 0.75385 0.73844 1.00000
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