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 / Atom0.245 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.245 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. |
Density2.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSb + N2 |
Band Gap2.881 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 185.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 324.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 231.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 185.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 231.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 324.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 324.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 324.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 231.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 324.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 231.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 46.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.8 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 158.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 324.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 231.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 231.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 324.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 46.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 324.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 324.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 139.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 324.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 324.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 231.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 151.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 324.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 139.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 324.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 151.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 46.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 185.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 185.3 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 278.0 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 92.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 231.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 324.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 185.3 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 324.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 324.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 185.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 278.0 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 324.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 231.6 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 324.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 324.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 139.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 185.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 139.0 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbN6Cl (mp-628690) | 0.7283 | 0.111 | 3 |
CsHC2 (mp-31476) | 0.7380 | 0.429 | 3 |
As(CN)3 (mp-623837) | 0.6593 | 0.500 | 3 |
P(CN)3 (mp-622020) | 0.6955 | 0.655 | 3 |
Cs2CN2 (mp-1029699) | 0.6898 | 0.000 | 3 |
OsC3IO3 (mp-608354) | 0.6563 | 0.109 | 4 |
FeC3SO3 (mp-636243) | 0.6270 | 0.614 | 4 |
CsC3(SeN)3 (mp-569889) | 0.6488 | 0.257 | 4 |
FeC3SeO3 (mp-616539) | 0.6451 | 0.625 | 4 |
BiIr3(CO)9 (mp-647708) | 0.6587 | 0.218 | 4 |
AsN9 (mp-637209) | 0.5047 | 0.299 | 2 |
HgN3 (mp-636839) | 0.6364 | 0.277 | 2 |
HgN6 (mp-569461) | 0.6551 | 0.345 | 2 |
K2PtC4(SN)4 (mp-616240) | 0.7322 | 0.379 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb N |
Final Energy/Atom-7.3255 eV |
Corrected Energy-146.5096 eV
-146.5096 eV = -146.5096 eV (uncorrected energy)
|
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)