material

Pt(SCl3)2

ID:

mp-28722

DOI:

10.17188/1202788


Tags: Bis(dichlorosulfane)platinum dichloride

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
-0.830 eV

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

Energy Above Hull / Atom
0.028 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
2.86 g/cm3

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

Decomposes To
Pt(SCl4)2 + PtS2
Band Gap
1.845 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 66013 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]
InP (mp-20351) <1 0 0> <1 0 0> 0.001 283.0
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.001 285.6
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.001 305.7
Al (mp-134) <1 0 0> <0 1 -1> 0.002 276.3
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.002 123.7
KTaO3 (mp-3614) <1 0 0> <0 1 -1> 0.002 276.3
Mg (mp-153) <0 0 1> <1 -1 0> 0.003 200.7
C (mp-66) <1 0 0> <0 1 1> 0.003 177.9
ZrO2 (mp-2858) <1 1 -1> <1 -1 -1> 0.003 228.4
WSe2 (mp-1821) <1 0 0> <1 -1 0> 0.004 200.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.004 305.7
C (mp-48) <1 0 0> <0 1 -1> 0.004 230.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.004 305.7
WS2 (mp-224) <0 0 1> <0 1 1> 0.005 177.9
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.005 177.9
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.005 262.4
SiC (mp-11714) <1 1 0> <1 -1 0> 0.005 267.7
C (mp-48) <0 0 1> <0 1 -1> 0.006 230.2
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.006 283.0
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.006 262.4
C (mp-48) <1 1 1> <0 1 0> 0.006 204.0
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.006 285.6
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.007 305.7
TiO2 (mp-390) <1 1 1> <1 -1 0> 0.007 267.7
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.007 135.9
LiF (mp-1138) <1 1 1> <1 -1 0> 0.008 200.7
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.008 271.8
CaF2 (mp-2741) <1 1 0> <1 1 -1> 0.008 216.0
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.008 285.6
Mg (mp-153) <1 1 0> <0 1 0> 0.009 285.6
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.009 237.3
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.009 163.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.010 169.8
MgF2 (mp-1249) <1 0 0> <0 1 -1> 0.011 230.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.011 305.7
GaSe (mp-1943) <0 0 1> <1 -1 0> 0.012 200.7
BN (mp-984) <1 0 1> <1 -1 0> 0.012 200.7
GaP (mp-2490) <1 1 0> <1 1 -1> 0.012 216.0
Mg (mp-153) <1 1 1> <0 0 1> 0.012 237.8
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.012 271.8
Au (mp-81) <1 0 0> <1 0 0> 0.012 283.0
Al (mp-134) <1 1 1> <1 -1 0> 0.013 200.7
LiGaO2 (mp-5854) <1 1 0> <0 1 1> 0.013 237.3
GaN (mp-804) <1 0 0> <0 1 0> 0.013 204.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.013 305.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.013 237.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.015 283.0
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.015 283.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.015 283.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.015 283.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
7 3 2 2 0 1
3 6 3 3 -0 0
2 3 5 1 -0 0
2 3 1 3 0 0
0 -0 -0 0 2 1
1 0 0 0 1 3
Compliance Tensor Sij (10-12Pa-1)
208.9 -15.9 -60.6 -89.8 1.1 -87.2
-15.9 463.8 -210.8 -371.7 20.7 -10.5
-60.6 -210.8 347.9 124.4 28.9 -11.6
-89.8 -371.7 124.4 758.1 -49.2 66
1.1 20.7 28.9 -49.2 458.7 -133.5
-87.2 -10.5 -11.6 66 -133.5 425.8
Shear Modulus GV
2 GPa
Bulk Modulus KV
4 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
3.17
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pd(SeBr3)2 (mp-29496) 0.4672 0.000 3
Pd(SCl3)2 (mp-28174) 0.1753 0.000 3
Pd(SeCl3)2 (mp-28175) 0.5956 0.000 3
Ni(ClO3)2 (mp-1079577) 0.5358 1.225 3
AuSCl5 (mp-28192) 0.6385 0.000 3
LiCu(HO)4 (mp-759472) 0.6640 0.078 4
Cu2H3ClO3 (mp-559094) 0.6198 0.041 4
NClOF4 (mp-556500) 0.7385 0.000 4
Cu2H3ClO3 (mp-510547) 0.7465 0.049 4
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: Pt S Cl
Final Energy/Atom
-3.1126 eV
Corrected Energy
-32.7037 eV
Uncorrected energy = -28.0137 eV Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV Composition-based energy adjustment (-0.614 eV/atom x 6.0 atoms) = -3.6840 eV Corrected energy = -32.7037 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66013
Submitted by
User remarks:
  • Bis(dichlorosulfane)platinum dichloride

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)