material

S

ID:

mp-555760

DOI:

10.17188/1268967

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

Tags: High pressure experimental phase Sulfur - helical

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
0.041 eV

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

Energy Above Hull / Atom
0.041 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
1.76 g/cm3

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

Decomposes To
S
Band Gap
2.272 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
P3221 [154]
Hall
P 32 2"
Point Group
32
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 61.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 61.7
InP (mp-20351) <1 1 1> <0 0 1> 0.000 61.7
Mg (mp-153) <0 0 1> <0 0 1> 0.000 61.7
CdS (mp-672) <0 0 1> <0 0 1> 0.000 61.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.001 185.1
AlN (mp-661) <0 0 1> <1 0 0> 0.001 297.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.001 297.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.001 185.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.002 61.7
MgO (mp-1265) <1 0 0> <1 0 1> 0.002 72.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.002 61.7
NaCl (mp-22862) <1 0 0> <1 0 1> 0.003 288.1
GaP (mp-2490) <1 1 0> <1 0 0> 0.003 297.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.003 185.1
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.004 308.5
Ag (mp-124) <1 0 0> <1 1 0> 0.005 257.5
GaTe (mp-542812) <0 0 1> <0 0 1> 0.006 308.5
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.006 288.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.008 246.8
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.009 288.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.009 61.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.009 297.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.009 308.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.009 223.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.010 185.1
Al (mp-134) <1 1 1> <0 0 1> 0.011 246.8
CdS (mp-672) <1 1 0> <0 0 1> 0.011 308.5
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.011 308.5
Cu (mp-30) <1 0 0> <0 0 1> 0.011 308.5
Mg (mp-153) <1 0 0> <1 0 1> 0.012 288.1
C (mp-66) <1 0 0> <0 0 1> 0.012 308.5
LiF (mp-1138) <1 0 0> <1 0 1> 0.015 288.1
CdS (mp-672) <1 1 1> <1 1 1> 0.016 267.5
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.016 308.5
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.017 267.5
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.017 288.1
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.017 288.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.018 260.2
GaN (mp-804) <0 0 1> <1 0 0> 0.018 297.3
LaF3 (mp-905) <1 0 0> <0 0 1> 0.019 308.5
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.019 308.5
GaN (mp-804) <1 0 1> <1 1 1> 0.019 267.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.019 246.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.020 111.5
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.020 193.1
Mg (mp-153) <1 0 1> <1 1 1> 0.020 267.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.021 185.1
GaAs (mp-2534) <1 0 0> <1 0 1> 0.021 288.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.022 260.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 0 -0 -0 0
1 2 0 0 0 0
0 0 95 0 0 0
-0 0 0 0 0 0
-0 0 0 0 0 -0
0 0 0 0 -0 1
Compliance Tensor Sij (10-12Pa-1)
794.5 -383.1 -1.7 698.7 0 0
-383.1 794.5 -1.7 -698.7 0 0
-1.7 -1.7 10.5 0 0 0
698.7 -698.7 0 2924.6 0 0
0 0 0 0 2924.6 1397.3
0 0 0 0 1397.3 2355.2
Shear Modulus GV
7 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
77.32
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.00154 0.00154 0.00000 0.00000 0.00000 0.00000
-0.00000 0.00000 0.00000 0.00000 0.00000 0.00154
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00218 C/m2
Crystallographic Direction vmax
-1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.90 -0.00 0.00
-0.00 2.90 0.00
0.00 0.00 7.06
Dielectric Tensor εij (total)
2.91 -0.00 0.00
-0.00 2.91 0.00
0.00 0.00 7.09
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.20
Polycrystalline dielectric constant εpoly
(total)
1.20
Refractive Index n
1.10
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
S (mp-77) 0.4677 0.001 1
S (mp-83) 0.3509 0.038 1
S (mp-557559) 0.3642 0.041 1
S (mp-558964) 0.4581 0.014 1
S (mp-555915) 0.4154 0.021 1
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
Final Energy/Atom
-4.0866 eV
Corrected Energy
-36.7798 eV
-36.7798 eV = -36.7798 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 281124
Submitted by
User remarks:
  • High pressure experimental phase
  • Sulfur - helical

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)