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TlPdS2

Alexandria ALEX

Alex-ID: agm005669731 · Space group: Cmcm (#63)

Basic Information

Formula
TlPdS2
Alex-ID
agm005669731
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
215.15
ų
Cell a
4.5612
Å
Cell b
6.8211
Å
Cell c
7.2817
Å
α angle
90.00
°
β angle
108.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlPdS2
Tl
2.00 · 25.0%
Pd
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1357
eV/atom
Formation energy
-0.5272
eV/atom
Corrected total energy
-35.8455
eV
Raw total energy
-33.1917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_74_spg63

Decomposition

TlPd2S3 Tl2S Tl2S5

Computed at

2023-07-13 14:48:27.531221

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: agm005669731).

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 agm005669731
data_agm005669731
_cell_length_a     4.56122
_cell_length_b     6.82106
_cell_length_c     7.28168
_cell_angle_alpha  89.99991
_cell_angle_beta   108.25205
_cell_angle_gamma  90.00027
_cell_volume       215.15193
_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
  Tl1 Tl 0.68645 0.75000 0.37290 1.00000
  Tl2 Tl 0.31355 0.25000 0.62710 1.00000
  Pd1 Pd 0.00457 0.25000 0.00913 1.00000
  Pd2 Pd 0.99543 0.75000 0.99087 1.00000
  S1 S 0.11537 0.50611 0.23073 1.00000
  S2 S 0.88463 0.49389 0.76927 1.00000
  S3 S 0.11537 0.99389 0.23073 1.00000
  S4 S 0.88463 0.00611 0.76927 1.00000
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