material
S
ID:
mp-77
DOI:
10.17188/1299376
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 eVThe 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. |
Density1.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS |
Band Gap2.713 eVIn 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. |
Hermann MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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.
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Dielectric Properties
Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution) |
||
|---|---|---|
| 2.71 | -0.00 | -0.00 |
| -0.00 | 3.27 | 0.00 |
| -0.00 | 0.00 | 2.52 |
Dielectric Tensor εij (total) |
||
|---|---|---|
| 2.81 | -0.00 | -0.00 |
| -0.00 | 3.44 | 0.00 |
| -0.00 | 0.00 | 2.61 |
Polycrystalline dielectric constant
εpoly∞
2.83
|
Polycrystalline dielectric constant
εpoly
2.95
|
Refractive Index n1.68 |
Potentially ferroelectric?Unknown |
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SeN (mp-542635) | 0.6986 | 0.622 | 2 |
| SN (mp-542738) | 0.5235 | 0.251 | 2 |
| SN (mp-555136) | 0.4889 | 0.252 | 2 |
| SeN (mp-574424) | 0.6195 | 0.623 | 2 |
| SN (mp-235) | 0.5712 | 0.244 | 2 |
| S (mp-96) | 0.1688 | 0.000 | 1 |
| S (mp-561370) | 0.2528 | 0.028 | 1 |
| S (mp-557869) | 0.2378 | 0.001 | 1 |
| S (mp-558014) | 0.1952 | 0.014 | 1 |
| S (mp-555915) | 0.2511 | 0.021 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S |
Final Energy/Atom-4.1354 eV |
Corrected Energy-132.3342 eV
-132.3342 eV = -132.3342 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 391460
- 27261
- 27840
- 38147
- 63082
- 63083
- 412326
- 43251
- 200455
- 200453
- 200454
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User remarks:
- Cyclo-octasulfur
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)