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Tl2CuPdS4

Alexandria ALEX

Alex-ID: agm004769728 · Space group: Fddd (#70)

Basic Information

Formula
Tl2CuPdS4
Alex-ID
agm004769728
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
371.00
ų
Cell a
5.6659
Å
Cell b
7.4858
Å
Cell c
9.8656
Å
α angle
83.76
°
β angle
73.31
°
γ angle
67.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CuPdS4
Tl
4.00 · 25.0%
Cu
2.00 · 12.5%
Pd
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2018
eV/atom
Formation energy
-0.4025
eV/atom
Corrected total energy
-67.6295
eV
Raw total energy
-62.3218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8352
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_114_spg70

Decomposition

TlCu2S3 TlPd2S3 Tl2S Tl2S5

Computed at

2023-01-30 15:39:34.563274

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: agm004769728).

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 agm004769728
data_agm004769728
_cell_length_a     5.66590
_cell_length_b     7.48575
_cell_length_c     9.86563
_cell_angle_alpha  83.76123
_cell_angle_beta   73.31238
_cell_angle_gamma  67.76256
_cell_volume       371.00232
_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 0.19135 1.00000 0.61731 1.00000
  Tl2 Tl 0.80865 0.00000 0.38269 1.00000
  Tl3 Tl 0.55865 0.50000 0.88269 1.00000
  Tl4 Tl 0.94135 0.50000 0.11731 1.00000
  Cu1 Cu 0.25000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.28634 0.80740 0.13947 1.00000
  S2 S 0.23320 0.19260 0.86053 1.00000
  S3 S 0.90627 0.80740 0.86053 1.00000
  S4 S 0.57419 0.19260 0.13947 1.00000
  S5 S 0.46366 0.69260 0.36053 1.00000
  S6 S 0.51680 0.30740 0.63947 1.00000
  S7 S 0.84373 0.69260 0.63947 1.00000
  S8 S 0.17581 0.30740 0.36053 1.00000
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