material

Pd(SCl3)2

ID:

mp-28174

DOI:

10.17188/1202297


Tags: Dichlorobis(dichlorosulfur(II))palladium(II)

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
NM
Formation Energy / Atom
-0.836 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
2.38 g/cm3

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

Decomposes To
Stable
Band Gap
1.620 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Electronic Structure

Topological data for ICSD ID 39434 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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]
AlN (mp-661) <1 0 0> <0 1 -1> 0.000 313.5
GdScO3 (mp-5690) <0 0 1> <0 1 -1> 0.000 223.9
Si (mp-149) <1 1 0> <1 1 -1> 0.002 212.5
CeO2 (mp-20194) <1 1 0> <1 1 -1> 0.002 212.5
NdGaO3 (mp-3196) <0 1 0> <1 1 -1> 0.003 212.5
WS2 (mp-224) <0 0 1> <1 -1 1> 0.003 221.9
MoS2 (mp-1434) <0 0 1> <1 -1 1> 0.003 221.9
GaN (mp-804) <1 1 1> <1 1 -1> 0.003 212.5
WSe2 (mp-1821) <1 0 1> <1 0 -1> 0.004 308.7
SiC (mp-11714) <1 1 0> <0 1 -1> 0.004 268.7
GaP (mp-2490) <1 1 0> <1 1 -1> 0.005 212.5
Mg (mp-153) <1 0 1> <0 1 -1> 0.005 223.9
SiC (mp-7631) <0 0 1> <0 1 -1> 0.005 134.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.005 199.1
TiO2 (mp-390) <1 1 1> <1 -1 0> 0.005 268.7
WSe2 (mp-1821) <1 0 0> <1 -1 0> 0.005 201.5
LiF (mp-1138) <1 1 1> <1 -1 0> 0.006 201.5
SiC (mp-11714) <0 0 1> <0 1 -1> 0.006 134.4
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.006 265.5
TeO2 (mp-2125) <0 0 1> <0 1 -1> 0.006 223.9
SiC (mp-7631) <1 0 0> <0 0 1> 0.007 331.8
AlN (mp-661) <0 0 1> <0 1 -1> 0.007 134.4
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.007 123.5
Al2O3 (mp-1143) <1 0 0> <0 1 -1> 0.007 313.5
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.007 357.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.008 284.5
C (mp-66) <1 0 0> <1 -1 0> 0.008 201.5
TbScO3 (mp-31119) <0 0 1> <0 1 -1> 0.008 223.9
TiO2 (mp-390) <1 1 0> <0 0 1> 0.009 265.5
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.009 227.6
Al (mp-134) <1 0 0> <1 1 -1> 0.009 212.5
CaF2 (mp-2741) <1 1 0> <1 1 -1> 0.009 212.5
KTaO3 (mp-3614) <1 0 0> <1 1 -1> 0.009 212.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.009 238.1
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.009 238.1
Ga2O3 (mp-886) <1 1 0> <0 1 1> 0.010 289.2
LiF (mp-1138) <1 0 0> <1 0 -1> 0.010 185.2
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.011 277.8
InP (mp-20351) <1 1 0> <0 1 0> 0.011 198.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.012 227.6
ZnO (mp-2133) <1 0 0> <0 1 0> 0.013 158.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.013 232.3
GaN (mp-804) <0 0 1> <1 1 0> 0.014 71.5
GdScO3 (mp-5690) <1 1 1> <0 1 1> 0.014 289.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.014 165.9
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.015 265.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.015 165.9
LiGaO2 (mp-5854) <0 1 0> <1 -1 1> 0.015 295.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.015 284.5
Cu (mp-30) <1 0 0> <1 0 -1> 0.016 247.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
7 3 1 1 0 1
3 7 4 2 -0 0
1 4 6 1 -0 0
1 2 1 3 0 -0
0 -0 -0 0 3 1
1 0 0 -0 1 4
Compliance Tensor Sij (10-12Pa-1)
175.5 -55.2 -4.8 -38.8 -19.5 -18.7
-55.2 262.1 -108.1 -153.9 26.2 -29.9
-4.8 -108.1 221.9 17 27.1 -4
-38.8 -153.9 17 472.4 -32.9 49.6
-19.5 26.2 27.1 -32.9 440.5 -126.7
-18.7 -29.9 -4 49.6 -126.7 317
Shear Modulus GV
3 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
1.66
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.18 -0.23 -0.12
-0.23 3.73 -0.07
-0.12 -0.07 3.71
Dielectric Tensor εij (total)
5.11 -1.88 -0.02
-1.88 5.75 0.15
-0.02 0.15 5.11
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.54
Polycrystalline dielectric constant εpoly
(total)
5.32
Refractive Index n
1.88
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pt(SCl3)2 (mp-28722) 0.1753 0.028 3
Te(CF4)2 (mp-554085) 0.5977 0.244 3
Pd(SeBr3)2 (mp-29496) 0.3390 0.000 3
Pd(SeCl3)2 (mp-28175) 0.4850 0.000 3
Ni(ClO3)2 (mp-1079577) 0.5939 1.225 3
LiCu(HO)4 (mp-759472) 0.5678 0.078 4
Cu2H3ClO3 (mp-559094) 0.5367 0.041 4
P2RhClF6 (mp-559115) 0.7354 0.000 4
CIClF4 (mp-556844) 0.6891 0.135 4
Cu2H3ClO3 (mp-510547) 0.6768 0.049 4
K2H2RhCl5O (mp-703299) 0.7231 0.431 5
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Pd S Cl
Final Energy/Atom
-3.0186 eV
Corrected Energy
-28.4945 eV
-28.4945 eV = -27.1676 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 39434
Submitted by
User remarks:
  • Dichlorobis(dichlorosulfur(II))palladium(II)

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)