material

PdS2

ID:

mp-13682

DOI:

10.17188/1189716

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Palladium(IV) sulfide Palladium sulfide (1/2)

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.712 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.28 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.604 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 1 0> <0 1 0> 0.003 331.5
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.005 296.9
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.005 47.4
Mg (mp-153) <0 0 1> <0 1 0> 0.008 142.1
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.013 94.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.014 153.9
MoS2 (mp-1434) <1 1 1> <0 1 0> 0.018 236.8
MoS2 (mp-1434) <1 1 0> <0 1 0> 0.018 236.8
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.018 142.1
WS2 (mp-224) <0 0 1> <0 1 0> 0.018 142.1
Mg (mp-153) <1 1 1> <0 1 0> 0.020 236.8
GaP (mp-2490) <1 1 0> <0 1 1> 0.021 169.4
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.023 94.7
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.024 94.7
C (mp-48) <1 0 0> <1 1 0> 0.027 135.1
C (mp-48) <1 1 0> <1 1 0> 0.032 67.5
Si (mp-149) <1 1 0> <0 1 1> 0.033 169.4
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.035 282.4
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.036 169.4
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.036 169.4
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.038 142.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.040 123.1
Ni (mp-23) <1 0 0> <0 1 0> 0.041 331.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.044 30.8
CdS (mp-672) <1 0 0> <0 1 0> 0.046 236.8
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.046 169.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.051 135.1
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.051 56.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.062 270.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.062 96.3
YAlO3 (mp-3792) <0 1 1> <0 1 1> 0.063 282.4
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.066 135.1
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.067 56.5
LiAlO2 (mp-3427) <1 0 1> <0 1 1> 0.068 169.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.079 270.1
C (mp-48) <1 1 1> <1 1 1> 0.079 296.9
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.083 215.4
MoSe2 (mp-1634) <1 1 1> <1 1 0> 0.085 270.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.087 153.9
Mg (mp-153) <1 1 0> <0 1 1> 0.088 56.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.089 277.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.089 277.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.095 270.1
CsI (mp-614603) <1 0 0> <0 1 0> 0.097 189.4
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.097 215.4
Ni (mp-23) <1 1 0> <1 0 1> 0.100 285.7
AlN (mp-661) <1 0 0> <0 1 1> 0.100 169.4
YVO4 (mp-19133) <1 1 1> <0 1 1> 0.111 169.4
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.111 282.4
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.121 337.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 4 13 0 0 0
4 4 6 0 0 0
13 6 135 0 0 0
0 0 0 2 0 0
0 0 0 0 52 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
5.7 -5.6 -0.3 0 0 0
-5.6 269.3 -11.4 0 0 0
-0.3 -11.4 7.9 0 0 0
0 0 0 662.2 0 0
0 0 0 0 19.4 0
0 0 0 0 0 691.8
Shear Modulus GV
31 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
58.69
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlV2O4 (mvc-4638) 0.5520 0.510 3
AlCr2O4 (mvc-4602) 0.5582 0.492 3
Al(FeO2)2 (mvc-4633) 0.5676 0.429 3
Ti2AlO4 (mvc-4454) 0.5538 0.399 3
PAuS (mp-1094079) 0.4810 0.082 3
PdSe2 (mp-2418) 0.3416 0.000 2
Ag3O4 (mp-1605) 0.6340 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: S Pd
Final Energy/Atom
-4.7495 eV
Corrected Energy
-62.3021 eV
-62.3021 eV = -56.9944 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648753
  • 166276
  • 16694
  • 648747
Submitted by
User remarks:
  • High pressure experimental phase
  • Palladium sulfide (1/2)

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)