Final Magnetic Moment0.001 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 / Atom-0.633 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. |
Density1.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3SbS3 + H3N |
Band Gap2.724 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 308.1 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 184.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 308.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 184.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 184.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 184.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 308.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 184.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 184.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 308.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 308.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 308.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 308.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 308.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 61.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 308.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 308.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 246.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 308.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 308.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 184.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 308.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 184.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 246.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 308.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 184.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 308.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 308.1 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 61.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 308.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 308.1 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 308.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 308.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 184.8 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 184.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 308.1 |
C (mp-48) | <1 0 0> | <0 0 1> | 246.5 |
C (mp-48) | <1 1 1> | <0 0 1> | 308.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 308.1 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 308.1 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 308.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 308.1 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 308.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 308.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 308.1 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 184.8 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sb H S N |
Final Energy/Atom-4.7861 eV |
Corrected Energy-907.7407 eV
-907.7407 eV = -899.7792 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
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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)