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Te4Pd2I

Alexandria ALEX

Alex-ID: agm003459124 · Space group: I4_1/amd (#141)

Basic Information

Formula
Te4Pd2I
Alex-ID
agm003459124
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
398.80
ų
Cell a
7.3671
Å
Cell b
7.3638
Å
Cell c
9.0365
Å
α angle
114.49
°
β angle
114.51
°
γ angle
88.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Pd2I
Te
8.00 · 57.1%
Pd
4.00 · 28.6%
I
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1213
eV/atom
Formation energy
-0.1763
eV/atom
Corrected total energy
-51.4725
eV
Raw total energy
-51.4725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_656_spg15

Decomposition

Te2Pd TeI4 TePdI

Computed at

2022-02-18 18:14:05.338337

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: agm003459124).

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 agm003459124
data_agm003459124
_cell_length_a     7.36714
_cell_length_b     7.36384
_cell_length_c     9.03654
_cell_angle_alpha  114.49269
_cell_angle_beta   114.51285
_cell_angle_gamma  88.98399
_cell_volume       398.80388
_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 0.93403 0.17800 0.36460 1.00000
  Te2 Te 0.31599 0.57200 0.13541 1.00000
  Te3 Te 0.81346 0.56962 0.63549 1.00000
  Te4 Te 0.82200 0.06598 0.63547 1.00000
  Te5 Te 0.43067 0.18659 0.36461 1.00000
  Te6 Te 0.43654 0.18040 0.86451 1.00000
  Te7 Te 0.42799 0.68401 0.86452 1.00000
  Te8 Te 0.81933 0.56341 0.13540 1.00000
  Pd1 Pd 0.62501 0.37500 0.75001 1.00000
  Pd2 Pd 0.62500 0.87500 0.24999 1.00000
  Pd3 Pd 0.62500 0.37499 0.25000 1.00000
  Pd4 Pd 0.12500 0.37500 0.75000 1.00000
  I1 I 0.25000 0.74995 0.49988 1.00000
  I2 I 0.99998 0.00004 0.00012 1.00000
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