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Cs2HfPdS4

Alexandria ALEX

Alex-ID: agm004770141 · Space group: Fddd (#70)

Basic Information

Formula
Cs2HfPdS4
Alex-ID
agm004770141
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
554.70
ų
Cell a
6.0659
Å
Cell b
7.7675
Å
Cell c
13.1427
Å
α angle
84.83
°
β angle
76.66
°
γ angle
67.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2HfPdS4
Cs
4.00 · 25.0%
Hf
2.00 · 12.5%
Pd
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
-1.4084
eV/atom
Corrected total energy
-89.2728
eV
Raw total energy
-83.9651
eV

Electronic Structure

Indirect band gap
0.0182
eV
Direct band gap
0.2996
eV
DOS at Fermi level
7.4417
Total magnetisation
3.8973
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs4Hf3S14 Cs2HfS3 Cs2Pd3S4 Cs(HfS2)4

Computed at

2023-01-30 22:48:47.130112

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: agm004770141).

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 agm004770141
data_agm004770141
_cell_length_a     6.06593
_cell_length_b     7.76750
_cell_length_c     13.14269
_cell_angle_alpha  84.83011
_cell_angle_beta   76.65747
_cell_angle_gamma  67.01633
_cell_volume       554.69899
_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
  Cs1 Cs 0.17730 0.00000 0.64539 1.00000
  Cs2 Cs 0.82270 0.00000 0.35461 1.00000
  Cs3 Cs 0.57270 0.50000 0.85461 1.00000
  Cs4 Cs 0.92730 0.50000 0.14539 1.00000
  Hf1 Hf 0.75000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  S1 S 0.28780 0.81163 0.10192 1.00000
  S2 S 0.20135 0.18837 0.89808 1.00000
  S3 S 0.90056 0.81163 0.89808 1.00000
  S4 S 0.61028 0.18837 0.10192 1.00000
  S5 S 0.46220 0.68837 0.39808 1.00000
  S6 S 0.54865 0.31163 0.60192 1.00000
  S7 S 0.84944 0.68837 0.60192 1.00000
  S8 S 0.13972 0.31163 0.39808 1.00000
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