material

S

ID:

mp-557559

DOI:

10.17188/1269892

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

Tags: High pressure experimental phase Cyclo-heptasulfur - gamma

Material Details

Final Magnetic Moment
-0.001 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
1.67 g/cm3

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

Decomposes To
S
Band Gap
2.496 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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%)

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
ZnO (mp-2133) <1 0 1> <0 1 1> 138.8
LiGaO2 (mp-5854) <1 0 1> <1 0 -1> 224.6
ZnO (mp-2133) <1 0 0> <1 0 1> 261.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 86.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 86.2
AlN (mp-661) <1 0 0> <1 0 0> 172.3
C (mp-48) <1 1 1> <1 1 1> 170.0
Mg (mp-153) <1 1 0> <1 0 1> 261.0
C (mp-48) <1 0 1> <1 0 1> 261.0
MoSe2 (mp-1634) <1 0 1> <1 0 1> 261.0
ZrO2 (mp-2858) <1 0 0> <1 0 1> 261.0
NaCl (mp-22862) <1 1 1> <1 0 -1> 112.3
Te2W (mp-22693) <0 1 1> <1 0 0> 172.3
KTaO3 (mp-3614) <1 0 0> <1 0 1> 130.5
NaCl (mp-22862) <1 0 0> <1 0 1> 130.5
AlN (mp-661) <1 1 1> <1 0 1> 261.0
Al (mp-134) <1 0 0> <1 0 1> 130.5
GaN (mp-804) <1 1 0> <1 0 1> 261.0
YVO4 (mp-19133) <0 0 1> <1 0 1> 261.0
Cu (mp-30) <1 0 0> <1 0 1> 130.5
ZnSe (mp-1190) <1 1 1> <1 0 -1> 112.3
GdScO3 (mp-5690) <0 1 0> <1 0 -1> 224.6
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 217.8
GaAs (mp-2534) <1 1 1> <1 0 -1> 112.3
TeO2 (mp-2125) <0 1 1> <1 0 -1> 224.6
ZnSe (mp-1190) <1 0 0> <1 0 1> 130.5
GdScO3 (mp-5690) <1 1 0> <1 0 1> 130.5
GaAs (mp-2534) <1 0 0> <1 0 1> 130.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 258.5
SiC (mp-8062) <1 1 1> <1 0 0> 258.5
TbScO3 (mp-31119) <0 1 0> <1 0 -1> 224.6
MgO (mp-1265) <1 1 1> <1 0 0> 258.5
C (mp-66) <1 0 0> <1 0 0> 258.5
TbScO3 (mp-31119) <1 1 0> <1 0 1> 130.5
CdS (mp-672) <1 1 1> <1 0 1> 261.0
Ge (mp-32) <1 0 0> <1 0 1> 130.5
CdWO4 (mp-19387) <1 0 0> <1 0 0> 258.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 258.5
CdS (mp-672) <1 0 1> <1 0 1> 130.5
DyScO3 (mp-31120) <1 1 0> <1 0 1> 130.5
MoSe2 (mp-1634) <1 0 0> <1 0 1> 261.0
SiC (mp-11714) <1 0 1> <1 0 0> 258.5
MgF2 (mp-1249) <1 0 0> <0 1 0> 217.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 130.5
DyScO3 (mp-31120) <0 1 0> <1 0 1> 130.5
Cu (mp-30) <1 1 0> <1 0 0> 258.5
SiC (mp-11714) <1 1 1> <1 0 0> 172.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 1 0 -1 0
1 2 1 0 -0 0
1 1 2 0 -0 0
0 0 0 1 0 -0
-1 -0 -0 0 1 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
874.9 -487.4 -79.6 0 513.3 0
-487.4 800.7 -108.3 0 -174.3 0
-79.6 -108.3 569.9 0 182.7 0
0 0 0 1517.5 0 157.4
513.3 -174.3 182.7 0 1996.8 0
0 0 0 157.4 0 910.8
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
1.32
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SeN (mp-542635) 0.6528 0.626 2
SN (mp-542738) 0.6059 0.134 2
SN (mp-555136) 0.6023 0.134 2
SeN (mp-574424) 0.5846 0.626 2
SN (mp-235) 0.7167 0.122 2
S (mp-83) 0.1199 0.038 1
S (mp-557031) 0.3109 0.045 1
S (mp-583072) 0.2708 0.029 1
S (mp-555915) 0.2870 0.021 1
S (mp-556269) 0.3186 0.037 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
-4.0869 eV
Corrected Energy
-114.4324 eV
-114.4324 eV = -114.4324 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16469
Submitted by
User remarks:
  • High pressure experimental phase
  • Cyclo-heptasulfur - gamma

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)