material
SN
ID:
mp-542738
DOI:
10.17188/1266655
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom0.028 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.133 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. |
Density1.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS2N + N2 |
Band Gap2.355 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Band Structure
Density of States
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
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.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <0 0 1> | 141.6 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 178.5 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 297.4 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 212.3 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 212.3 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 172.6 |
| DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 223.2 |
| CdS (mp-672) | <1 0 1> | <0 0 1> | 283.1 |
| YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 131.4 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 283.1 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 156.3 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 217.4 |
| Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 289.9 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 283.1 |
| BN (mp-984) | <1 1 0> | <1 0 0> | 99.1 |
| SiC (mp-7631) | <0 0 1> | <1 0 -1> | 289.9 |
| SiC (mp-7631) | <1 0 0> | <0 0 1> | 141.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 131.4 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 283.1 |
| MgO (mp-1265) | <1 1 0> | <0 1 0> | 258.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 212.3 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 217.4 |
| GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 223.2 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 283.1 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 297.4 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 212.3 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 212.3 |
| TbScO3 (mp-31119) | <1 1 1> | <0 1 1> | 223.2 |
| Ni (mp-23) | <1 1 0> | <1 0 0> | 297.4 |
| Ni (mp-23) | <1 1 1> | <1 0 0> | 297.4 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 262.8 |
| BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 198.2 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 212.3 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 212.3 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 212.3 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 217.4 |
| NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 297.4 |
| SiC (mp-11714) | <0 0 1> | <1 0 -1> | 289.9 |
| SiC (mp-11714) | <1 0 0> | <0 1 1> | 223.2 |
| LiAlO2 (mp-3427) | <1 0 0> | <1 0 -1> | 289.9 |
| Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 141.6 |
| CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 297.4 |
| CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 212.3 |
| CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 212.3 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 297.4 |
| Si (mp-149) | <1 1 0> | <0 0 1> | 212.3 |
| Si (mp-149) | <1 1 1> | <0 0 1> | 212.3 |
| C (mp-48) | <1 0 0> | <0 0 1> | 212.3 |
| C (mp-48) | <1 1 0> | <1 0 0> | 99.1 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 1 0> | 258.9 |
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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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SN (mp-555136) | 0.1237 | 0.134 | 2 |
| SeN (mp-542635) | 0.3336 | 0.625 | 2 |
| SeN (mp-574424) | 0.3245 | 0.626 | 2 |
| SN (mp-235) | 0.5724 | 0.122 | 2 |
| S2N (mp-2565) | 0.7181 | 0.000 | 2 |
| Se (mp-542461) | 0.3218 | 0.004 | 1 |
| S (mp-561370) | 0.2727 | 0.029 | 1 |
| S (mp-556269) | 0.2858 | 0.037 | 1 |
| S (mp-557488) | 0.3005 | 0.017 | 1 |
| S (mp-583072) | 0.3183 | 0.029 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: S N |
Final Energy/Atom-5.6804 eV |
Corrected Energy-192.3895 eV
-192.3895 eV = -181.7741 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 2304
- 26664
- 109098
- 653652
- 51514
- 51515
Submitted by
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)