material

S

ID:

mp-96

DOI:

10.17188/1313363

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

Tags: Rosickyite Sulphur gamma Sulfur - gamma

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
0.000 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
1.48 g/cm3

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

Decomposes To
Stable
Band Gap
2.765 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
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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]
AlN (mp-661) <0 0 1> <0 1 1> 151.9
CeO2 (mp-20194) <1 1 0> <0 1 0> 84.5
GaN (mp-804) <1 0 1> <0 1 0> 169.0
GaN (mp-804) <1 1 0> <1 0 -1> 265.2
DyScO3 (mp-31120) <0 1 1> <1 0 -1> 265.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 252.3
CdS (mp-672) <0 0 1> <0 1 0> 169.0
LiF (mp-1138) <1 0 0> <0 0 1> 252.3
BN (mp-984) <1 0 0> <0 1 0> 253.6
Ag (mp-124) <1 1 0> <1 0 -1> 265.2
Al (mp-134) <1 1 0> <0 0 1> 252.3
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 169.0
TeO2 (mp-2125) <0 1 1> <1 0 0> 148.7
CdTe (mp-406) <1 1 0> <0 0 1> 126.2
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 126.2
GdScO3 (mp-5690) <0 1 1> <1 0 -1> 265.2
Mg (mp-153) <0 0 1> <1 1 -1> 157.3
Mg (mp-153) <1 0 1> <0 1 0> 169.0
Mg (mp-153) <1 1 0> <1 0 -1> 265.2
InSb (mp-20012) <1 1 0> <0 0 1> 126.2
TbScO3 (mp-31119) <0 1 1> <1 0 -1> 265.2
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 151.9
NdGaO3 (mp-3196) <0 1 1> <1 0 -1> 265.2
NdGaO3 (mp-3196) <1 0 1> <1 0 -1> 265.2
Si (mp-149) <1 1 0> <0 1 0> 84.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 252.3
YAlO3 (mp-3792) <1 1 0> <1 1 0> 171.0
TiO2 (mp-390) <1 1 0> <1 0 -1> 265.2
CsI (mp-614603) <1 1 0> <1 0 -1> 265.2
TiO2 (mp-390) <1 0 0> <0 1 0> 253.6
ZnO (mp-2133) <1 0 0> <1 1 -1> 157.3
SrTiO3 (mp-4651) <1 0 1> <1 0 -1> 265.2
SrTiO3 (mp-4651) <1 0 0> <1 0 -1> 132.6
Al2O3 (mp-1143) <1 0 0> <0 1 0> 253.6
CaF2 (mp-2741) <1 1 0> <1 0 -1> 132.6
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.01 J/m2 (0.00 eV/Å2)
Weighted work function Φ
5.86 eV
Shape factor η
6.21
Surface energy anisotropy αγ
0.104
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(112) 0.01, 0.00 5.96 0.44
(110) 0.01, 0.00 5.90 0.41
(010) 0.01, 0.00 5.41 0.15

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -4.128 36.923 1.897 5.012
pack_evans_james -4.128 36.924 0.210 3.008
vinet -4.128 36.908 1.923 4.580
tait -4.128 36.900 0.213 5.130
birch_euler -4.128 36.920 0.238 0.014
pourier_tarantola -4.129 36.906 0.036 2.041
birch_lagrange -4.133 36.921 0.133 5.764
murnaghan -4.127 36.954 0.206 2.899
Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SN (mp-542738) 0.4032 0.133 2
SN (mp-555136) 0.3814 0.134 2
SeN (mp-542635) 0.6250 0.625 2
SeN (mp-574424) 0.5389 0.626 2
SN (mp-235) 0.6402 0.122 2
S (mp-558014) 0.2137 0.016 1
S (mp-557869) 0.1947 0.001 1
S (mp-77) 0.1538 0.001 1
S (mp-557488) 0.2434 0.017 1
S (mp-555915) 0.2774 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: S
Final Energy/Atom
-4.1279 eV
Corrected Energy
-132.0921 eV
-132.0921 eV = -132.0921 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2091
  • 82372
  • 66517

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)