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Pa3PdS6

Alexandria ALEX

Alex-ID: agm005994769 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa3PdS6
Alex-ID
agm005994769
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
442.23
ų
Cell a
6.3907
Å
Cell b
8.3896
Å
Cell c
8.3896
Å
α angle
100.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3PdS6
Pa
6.00 · 30.0%
Pd
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-1.8639
eV/atom
Corrected total energy
-154.1859
eV
Raw total energy
-146.2244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
22.5673
Total magnetisation
4.0030
μB

Additional Information

Prototype ID

AB3C6_42_spg36

Decomposition

Pa6Pd3S14 PaS2 PaPd8

Computed at

2023-09-22 10:43:11

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: agm005994769).

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 agm005994769
data_agm005994769
_cell_length_a     6.39075
_cell_length_b     8.38959
_cell_length_c     8.38959
_cell_angle_alpha  100.53517
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.23185
_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
  Pa1 Pa 0.46964 0.93213 0.72967 1.00000
  Pa2 Pa 0.96964 0.72967 0.93213 1.00000
  Pa3 Pa 0.37271 0.39287 0.60713 1.00000
  Pa4 Pa 0.87271 0.60713 0.39287 1.00000
  Pa5 Pa 0.96964 0.06787 0.27033 1.00000
  Pa6 Pa 0.46964 0.27033 0.06787 1.00000
  Pd1 Pd 0.05907 0.19679 0.80321 1.00000
  Pd2 Pd 0.55907 0.80321 0.19679 1.00000
  S1 S 0.17096 0.69811 0.63003 1.00000
  S2 S 0.67096 0.63003 0.69811 1.00000
  S3 S 0.21321 0.45664 0.91227 1.00000
  S4 S 0.71321 0.91227 0.45664 1.00000
  S5 S 0.18939 0.02142 0.97858 1.00000
  S6 S 0.65657 0.23056 0.76944 1.00000
  S7 S 0.15657 0.76944 0.23056 1.00000
  S8 S 0.68939 0.97858 0.02142 1.00000
  S9 S 0.21321 0.08773 0.54336 1.00000
  S10 S 0.71321 0.54336 0.08773 1.00000
  S11 S 0.17096 0.36997 0.30189 1.00000
  S12 S 0.67096 0.30189 0.36997 1.00000
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