Navigation

HEAS Data Platform · Materials Science Database

Tl2NiPdS4

Alexandria ALEX

Alex-ID: agm004769871 · Space group: Fddd (#70)

Basic Information

Formula
Tl2NiPdS4
Alex-ID
agm004769871
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
382.24
ų
Cell a
5.5794
Å
Cell b
7.2711
Å
Cell c
10.5776
Å
α angle
84.19
°
β angle
74.71
°
γ angle
67.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2NiPdS4
Tl
4.00 · 25.0%
Ni
2.00 · 12.5%
Pd
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1857
eV/atom
Formation energy
-0.4848
eV/atom
Corrected total energy
-72.1949
eV
Raw total energy
-66.8872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
5.8545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_702_spg70

Decomposition

TlNi2S3 TlPd2S3 Tl2S5 Tl2S

Computed at

2023-01-30 22:40:30.193049

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: agm004769871).

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 agm004769871
data_agm004769871
_cell_length_a     5.57937
_cell_length_b     7.27112
_cell_length_c     10.57757
_cell_angle_alpha  84.19249
_cell_angle_beta   74.70814
_cell_angle_gamma  67.43900
_cell_volume       382.24444
_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 0.18762 0.00000 0.62477 1.00000
  Tl2 Tl 0.81238 0.00000 0.37523 1.00000
  Tl3 Tl 0.56238 0.50000 0.87523 1.00000
  Tl4 Tl 0.93762 0.50000 0.12477 1.00000
  Ni1 Ni 0.25000 0.50000 0.50000 1.00000
  Ni2 Ni 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 0.30710 0.81185 0.12326 1.00000
  S2 S 0.24222 0.18815 0.87674 1.00000
  S3 S 0.88105 0.81185 0.87674 1.00000
  S4 S 0.56963 0.18815 0.12326 1.00000
  S5 S 0.44290 0.68815 0.37674 1.00000
  S6 S 0.50778 0.31185 0.62326 1.00000
  S7 S 0.86895 0.68815 0.62326 1.00000
  S8 S 0.18037 0.31185 0.37674 1.00000
Get direct link