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AgPdRhS4

Alexandria ALEX

Alex-ID: agm062596551 · Space group: Imma (#74)

Basic Information

Formula
AgPdRhS4
Alex-ID
agm062596551
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
268.54
ų
Cell a
7.2363
Å
Cell b
7.2363
Å
Cell c
7.2363
Å
α angle
119.38
°
β angle
120.32
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPdRhS4
Ag
2.00 · 14.3%
Pd
2.00 · 14.3%
Rh
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.6822
eV/atom
Corrected total energy
-73.3608
eV
Raw total energy
-68.0531
eV

Electronic Structure

Indirect band gap
0.2366
eV
Direct band gap
0.3288
eV
DOS at Fermi level
5.3490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

AgRhS2 PdS2

Computed at

2025-02-03 06:42:06

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: agm062596551).

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 agm062596551
data_agm062596551
_cell_length_a     7.23628
_cell_length_b     7.23628
_cell_length_c     7.23628
_cell_angle_alpha  119.37513
_cell_angle_beta   120.31518
_cell_angle_gamma  90.27033
_cell_volume       268.53709
_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
  Ag1 Ag 0.13009 0.38009 0.75000 1.00000
  Ag2 Ag 0.86991 0.61991 0.25000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.26299 0.23241 0.03058 1.00000
  S2 S 0.29818 0.76759 0.53058 1.00000
  S3 S 0.70182 0.23241 0.46942 1.00000
  S4 S 0.73701 0.76759 0.96942 1.00000
  S5 S 0.26398 0.22754 0.46357 1.00000
  S6 S 0.26398 0.80041 0.03643 1.00000
  S7 S 0.73602 0.19959 0.96357 1.00000
  S8 S 0.73602 0.77246 0.53643 1.00000
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