material

ScS

ID:

mp-1476

DOI:

10.17188/1190879


Tags: Scandium sulfide (1/1) Scandium(II) sulfide

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
Unknown
Formation Energy / Atom
-2.204 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
3.59 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
KCl (mp-23193) <1 1 0> <1 1 0> 0.000 115.7
AlN (mp-661) <0 0 1> <1 1 1> 0.000 330.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.005 330.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.007 77.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.008 27.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.009 218.1
C (mp-48) <1 0 1> <1 0 0> 0.009 299.9
C (mp-66) <1 1 0> <1 1 0> 0.011 308.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.011 141.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.012 141.7
C (mp-66) <1 0 0> <1 0 0> 0.013 218.1
C (mp-48) <0 0 1> <1 1 1> 0.014 47.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.020 245.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.025 141.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.035 245.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.039 218.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.040 218.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.041 308.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.042 347.0
Mg (mp-153) <1 1 0> <1 1 0> 0.045 115.7
Mg (mp-153) <0 0 1> <1 1 1> 0.046 141.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.047 188.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.047 109.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.048 245.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.049 154.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.055 218.1
GaN (mp-804) <1 1 0> <1 1 0> 0.056 115.7
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.057 190.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.064 299.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.076 109.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.084 245.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.085 38.6
GaN (mp-804) <0 0 1> <1 1 1> 0.085 141.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.087 347.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.091 141.7
KCl (mp-23193) <1 0 0> <1 1 1> 0.096 330.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.100 245.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.102 218.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.120 27.3
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.127 190.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.131 231.4
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.132 163.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.141 347.0
Mg (mp-153) <1 1 1> <1 0 0> 0.147 245.4
Ni (mp-23) <1 1 1> <1 1 1> 0.150 188.9
AlN (mp-661) <1 1 1> <1 1 0> 0.152 308.5
Ni (mp-23) <1 1 0> <1 1 0> 0.157 154.2
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.163 236.1
AlN (mp-661) <1 1 0> <1 1 1> 0.169 330.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.174 154.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 36 36 0 0 0
36 233 36 0 0 0
36 36 233 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.6 -0.6 0 0 0
-0.6 4.5 -0.6 0 0 0
-0.6 -0.6 4.5 0 0 0
0 0 0 31.5 0 0
0 0 0 0 31.5 0
0 0 0 0 0 31.5
Shear Modulus GV
58 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
101 GPa
Elastic Anisotropy
1.72
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: S Sc_sv
Final Energy/Atom
-7.1019 eV
Corrected Energy
-14.8672 eV
-14.8672 eV = -14.2037 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650842
  • 44971
  • 650837
  • 22238

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)