material

S

ID:

mp-555760

DOI:

10.17188/1268967

Warnings: [?]
  1. Volume change > 20.0%

Tags: 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 ↑ ↓

  • 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)
-0.00521 0.00521 0.00000 0.00306 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00306 0.00521
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00521 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
23
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

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)