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Th3PdS6

Alexandria ALEX

Alex-ID: agm003572237 · Space group: R-3 (#148)

Basic Information

Formula
Th3PdS6
Alex-ID
agm003572237
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
494.39
ų
Cell a
8.0591
Å
Cell b
8.0591
Å
Cell c
8.0591
Å
α angle
100.32
°
β angle
100.32
°
γ angle
100.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3PdS6
Th
6.00 · 30.0%
Pd
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
-2.0382
eV/atom
Corrected total energy
-145.2139
eV
Raw total energy
-137.2524
eV

Electronic Structure

Indirect band gap
0.2939
eV
Direct band gap
0.2957
eV
DOS at Fermi level
4.4264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_316_spg148

Decomposition

ThS2 Pd

Computed at

2022-04-02 07:22:57.851054

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: agm003572237).

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 agm003572237
data_agm003572237
_cell_length_a     8.05907
_cell_length_b     8.05907
_cell_length_c     8.05907
_cell_angle_alpha  100.32331
_cell_angle_beta   100.32331
_cell_angle_gamma  100.32331
_cell_volume       494.39460
_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
  Th1 Th 0.38885 0.87097 0.71478 1.00000
  Th2 Th 0.87097 0.71478 0.38885 1.00000
  Th3 Th 0.28522 0.61115 0.12903 1.00000
  Th4 Th 0.71478 0.38885 0.87097 1.00000
  Th5 Th 0.12903 0.28522 0.61115 1.00000
  Th6 Th 0.61115 0.12903 0.28522 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  S1 S 0.31409 0.93462 0.06009 1.00000
  S2 S 0.06538 0.93991 0.68591 1.00000
  S3 S 0.56459 0.82195 0.42443 1.00000
  S4 S 0.93991 0.68591 0.06538 1.00000
  S5 S 0.42443 0.56459 0.82195 1.00000
  S6 S 0.17805 0.57557 0.43541 1.00000
  S7 S 0.82195 0.42443 0.56459 1.00000
  S8 S 0.57557 0.43541 0.17805 1.00000
  S9 S 0.06009 0.31409 0.93462 1.00000
  S10 S 0.43541 0.17805 0.57557 1.00000
  S11 S 0.93462 0.06009 0.31409 1.00000
  S12 S 0.68591 0.06538 0.93991 1.00000
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