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Te2PdCl2

Alexandria ALEX

Alex-ID: agm005877776 · Space group: C2/m (#12)

Basic Information

Formula
Te2PdCl2
Alex-ID
agm005877776
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.99
ų
Cell a
4.1246
Å
Cell b
4.9837
Å
Cell c
7.2513
Å
α angle
83.78
°
β angle
106.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2PdCl2
Te
2.00 · 40.0%
Pd
1.00 · 20.0%
Cl
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0815
eV/atom
Formation energy
-0.6326
eV/atom
Corrected total energy
-17.1470
eV
Raw total energy
-17.1470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1711
eV
DOS at Fermi level
0.4222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2578_spg12

Decomposition

Te2Pd Te2Pd3 TeCl4

Computed at

2023-08-03 13:27:06.267355

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: agm005877776).

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 agm005877776
data_agm005877776
_cell_length_a     4.12464
_cell_length_b     4.98369
_cell_length_c     7.25128
_cell_angle_alpha  83.77856
_cell_angle_beta   106.52347
_cell_angle_gamma  90.00003
_cell_volume       141.98521
_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 0.42948 0.71953 0.85895 1.00000
  Te2 Te 0.57052 0.28047 0.14105 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.84609 0.25413 0.69218 1.00000
  Cl2 Cl 0.15391 0.74587 0.30782 1.00000
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