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TaNbPdS4

Alexandria ALEX

Alex-ID: agm005063191 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TaNbPdS4
Alex-ID
agm005063191
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
268.91
ų
Cell a
7.2558
Å
Cell b
7.2449
Å
Cell c
7.2449
Å
α angle
59.91
°
β angle
59.95
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNbPdS4
Ta
2.00 · 14.3%
Nb
2.00 · 14.3%
Pd
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-1.1655
eV/atom
Corrected total energy
-103.5674
eV
Raw total energy
-98.2597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
8.8687
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Ta20Pd9S50 Nb4PdS8 TaPd8 Ta4PdS8

Computed at

2022-07-16 14:58:37.073699

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: agm005063191).

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 agm005063191
data_agm005063191
_cell_length_a     7.25579
_cell_length_b     7.24487
_cell_length_c     7.24487
_cell_angle_alpha  59.91094
_cell_angle_beta   59.95010
_cell_angle_gamma  59.95010
_cell_volume       268.91167
_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
  Ta1 Ta 0.50000 0.00000 0.50000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.62366 0.62634 0.12634 1.00000
  Pd2 Pd 0.37634 0.37366 0.87366 1.00000
  S1 S 0.75412 0.75969 0.73208 1.00000
  S2 S 0.24588 0.76792 0.74031 1.00000
  S3 S 0.75412 0.23208 0.25969 1.00000
  S4 S 0.24588 0.24031 0.26792 1.00000
  S5 S 0.23156 0.75782 0.25782 1.00000
  S6 S 0.75280 0.75782 0.25782 1.00000
  S7 S 0.24720 0.24218 0.74218 1.00000
  S8 S 0.76844 0.24218 0.74218 1.00000
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