Final Magnetic Moment0.006 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-1.078 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.102 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. |
Density8.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNbN + Nb2N |
Band Gap0.000 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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <1 1 0> | 135.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 287.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 164.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 78.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 54.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 274.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 287.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 135.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 274.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 329.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 157.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 245.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 78.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 287.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 329.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 314.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 78.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 54.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 219.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 109.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 95.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 274.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 191.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 287.7 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 95.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 157.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 219.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 274.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 109.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 274.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 274.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 274.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 235.8 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 219.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 314.4 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 274.5 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 274.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 95.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 274.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 235.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 95.9 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 219.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 164.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 314.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 135.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 329.4 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 314.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 314.4 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 78.6 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 54.9 |
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 |
---|---|---|---|
Sn4Bi2Se7 (mp-675477) | 0.3140 | 0.033 | 3 |
Ge5(Te4As)2 (mp-675637) | 0.3463 | 0.067 | 3 |
Ho2CdS4 (mp-34735) | 0.3395 | 0.130 | 3 |
Li2MnBr4 (mp-675475) | 0.3770 | 0.053 | 3 |
In2HgTe4 (mp-37888) | 0.3473 | 0.213 | 3 |
Li3Ni2OF5 (mp-859785) | 0.4602 | 0.091 | 4 |
Ti10O13 (mp-753593) | 0.3474 | 0.028 | 2 |
Ti11O14 (mp-759754) | 0.3152 | 0.047 | 2 |
Nb4N3 (mp-569167) | 0.3587 | 0.069 | 2 |
Y3Se4 (mp-32727) | 0.4704 | 0.013 | 2 |
Hf4N3 (mp-32994) | 0.4084 | 0.041 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv N |
Final Energy/Atom-10.2160 eV |
Corrected Energy-296.2644 eV
-296.2644 eV = -296.2644 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)