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 / Atom0.027 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.251 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 ToS7N + N2 |
Band Gap2.357 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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
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.
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 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SeN (mp-542635) | 0.3384 | 0.622 | 2 |
SN (mp-555136) | 0.1723 | 0.251 | 2 |
SeN (mp-574424) | 0.3737 | 0.623 | 2 |
SN (mp-235) | 0.6252 | 0.244 | 2 |
S2N (mp-2565) | 0.6345 | 0.157 | 2 |
Se (mp-542605) | 0.4540 | 0.006 | 1 |
S (mp-561370) | 0.4527 | 0.028 | 1 |
S (mp-557488) | 0.3517 | 0.017 | 1 |
S (mp-558014) | 0.4550 | 0.014 | 1 |
Se (mp-542461) | 0.4056 | 0.006 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S N |
Final Energy/Atom-5.6860 eV |
Corrected Energy-192.5676 eV
-192.5676 eV = -181.9522 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
|
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)