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Te8PdS4

Alexandria ALEX

Alex-ID: agm098073015 · Space group: P1 (#1)

Basic Information

Formula
Te8PdS4
Alex-ID
agm098073015
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
398.09
ų
Cell a
5.3682
Å
Cell b
8.7958
Å
Cell c
9.0690
Å
α angle
70.12
°
β angle
97.46
°
γ angle
88.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te8PdS4
Te
8.00 · 61.5%
Pd
1.00 · 7.7%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
-0.1500
eV/atom
Corrected total energy
-48.7856
eV
Raw total energy
-46.1318
eV

Electronic Structure

Indirect band gap
0.1221
eV
Direct band gap
0.1221
eV
DOS at Fermi level
0.0824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

PdS2 Te TeS2

Computed at

2025-06-19 09:33:17

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: agm098073015).

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 agm098073015
data_agm098073015
_cell_length_a     5.36816
_cell_length_b     8.79579
_cell_length_c     9.06903
_cell_angle_alpha  70.11756
_cell_angle_beta   97.45670
_cell_angle_gamma  88.39653
_cell_volume       398.08779
_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 0.63078 0.06031 0.16438 1.00000
  Te2 Te 0.64161 0.57115 0.18501 1.00000
  Te3 Te 0.70612 0.70257 0.67094 1.00000
  Te4 Te 0.76926 0.21313 0.60776 1.00000
  Te5 Te 0.30274 0.82144 0.31592 1.00000
  Te6 Te 0.30492 0.32239 0.29401 1.00000
  Te7 Te 0.36494 0.44889 0.79342 1.00000
  Te8 Te 0.34542 0.87304 0.81687 1.00000
  Pd1 Pd 0.51823 0.14154 0.84012 1.00000
  S1 S 0.94339 0.88764 0.09340 1.00000
  S2 S 0.93553 0.42780 0.07766 1.00000
  S3 S 0.03133 0.54443 0.56423 1.00000
  S4 S 0.00571 0.98567 0.57629 1.00000
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