material

S

ID:

mp-7

DOI:

10.17188/1268489

Warnings: [?]
  1. Large change in volume during relaxation.

Tags: High pressure experimental phase Sulphur epsilon Cyclo-hexasulfur Cyclohexasulfur

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
0.065 eV

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

Energy Above Hull / Atom
0.065 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
1.69 g/cm3

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

Decomposes To
S
Band Gap
2.488 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
R3 [148]
Hall
-R 3
Point Group
3
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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 106.3
C (mp-48) <0 0 1> <1 0 0> 0.000 236.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 106.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 106.3
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.001 177.5
CsI (mp-614603) <1 1 1> <0 0 1> 0.001 106.3
Mg (mp-153) <1 1 1> <1 0 1> 0.001 121.7
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.001 121.7
GaN (mp-804) <1 1 1> <1 0 1> 0.001 121.7
GaP (mp-2490) <1 0 0> <1 0 1> 0.002 121.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.002 295.8
CdS (mp-672) <0 0 1> <0 0 1> 0.002 106.3
Mg (mp-153) <0 0 1> <1 0 0> 0.002 177.5
GaN (mp-804) <0 0 1> <1 0 0> 0.002 177.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.002 295.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.003 177.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.004 106.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.004 236.6
Mg (mp-153) <1 0 0> <1 0 0> 0.004 118.3
CsI (mp-614603) <1 1 0> <1 0 0> 0.005 177.5
GaN (mp-804) <1 0 0> <1 1 0> 0.005 102.5
GaN (mp-804) <1 1 0> <1 0 0> 0.005 59.2
BN (mp-984) <0 0 1> <1 0 0> 0.006 236.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.006 118.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.006 177.5
Mg (mp-153) <1 1 0> <1 0 0> 0.006 59.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.006 177.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.006 236.6
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.007 121.7
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.008 118.3
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.008 295.8
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.008 295.8
Mg (mp-153) <1 0 1> <1 0 0> 0.009 295.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.009 236.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.009 102.5
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.010 295.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.010 177.5
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.010 102.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.011 177.5
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.011 295.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.011 295.8
Si (mp-149) <1 0 0> <1 0 0> 0.012 59.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.012 59.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.012 204.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.012 177.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.013 177.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.013 204.9
Si (mp-149) <1 1 0> <1 1 0> 0.014 204.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.015 177.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.016 177.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 0 1 0 0 -0
0 4 1 -0 -0 -0
1 1 2 0 -0 -0
0 -0 0 1 -0 -0
0 -0 -0 -0 1 0
-0 -0 -0 -0 0 2
Compliance Tensor Sij (10-12Pa-1)
301.6 -31.2 -123.5 -197.8 -137.4 0
-31.2 301.6 -123.5 197.8 137.4 0
-123.5 -123.5 764.7 0 0 0
-197.8 197.8 0 1755.9 0 274.8
-137.4 137.4 0 0 1755.9 -395.6
0 0 0 274.8 -395.6 665.7
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
2.74
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SnPbS2 (mp-1079196) 0.6572 0.516 3
S (mp-555760) 0.5532 0.041 1
S (mp-83) 0.6166 0.038 1
S (mp-557559) 0.6131 0.041 1
S (mp-558964) 0.6565 0.014 1
Se (mp-570481) 0.6171 0.000 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
-4.0624 eV
Corrected Energy
-24.3747 eV
-24.3747 eV = -24.3747 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 650792
  • 40021
  • 27495
  • 37090
Submitted by
User remarks:
  • High pressure experimental phase
  • Cyclohexasulfur

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)