Final Magnetic Moment5.527 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.494 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.116 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrN + N2 |
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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 151.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 225.5 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 218.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 169.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 302.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 226.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 201.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 225.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 327.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 176.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 142.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 327.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 151.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 285.1 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 100.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 348.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 305.2 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 327.3 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 225.5 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 305.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 213.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 169.1 |
Al (mp-134) | <1 1 1> | <1 0 0> | 327.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 281.8 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 327.3 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 302.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 225.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 327.3 |
TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 305.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 276.9 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 246.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 169.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 218.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 225.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 251.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 246.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 169.1 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 75.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 305.2 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 348.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 169.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 246.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 305.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 226.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 226.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 125.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 169.1 |
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 |
---|---|---|---|
Li2CuF4 (mp-760122) | 0.2460 | 0.089 | 3 |
Ga3NO3 (mp-754929) | 0.2364 | 0.044 | 3 |
Be2GeO4 (mp-768285) | 0.1634 | 0.000 | 3 |
Be2SiO4 (mp-3347) | 0.0597 | 0.000 | 3 |
Be(PN2)2 (mp-1019545) | 0.1432 | 0.000 | 3 |
LiGaGeO4 (mp-8702) | 0.3434 | 0.000 | 4 |
LiAlVO4 (mp-770509) | 0.3087 | 0.067 | 4 |
LiAlVO4 (mp-770365) | 0.3599 | 0.070 | 4 |
LiZnAsO4 (mp-18048) | 0.3480 | 0.000 | 4 |
LiAlGeO4 (mp-16947) | 0.3567 | 0.027 | 4 |
Ge3N4 (mp-672289) | 0.3122 | 0.000 | 2 |
Si3N4 (mp-988) | 0.1074 | 0.000 | 2 |
Si3N4 (mp-2245) | 0.3015 | 0.000 | 2 |
Ge3N4 (mp-13852) | 0.1600 | 0.002 | 2 |
C3N4 (mp-1985) | 0.1058 | 0.325 | 2 |
NdAl6Si30(N15O)3 (mp-532626) | 0.7021 | 0.067 | 5 |
Li4Ga3Si3IO12 (mp-557112) | 0.6747 | 0.000 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.5813 | 0.000 | 5 |
Li4Al3Ge3BrO12 (mp-554733) | 0.6310 | 0.000 | 5 |
Li4Al3Ge3ClO12 (mp-556886) | 0.6889 | 0.000 | 5 |
C (mp-568410) | 0.6689 | 0.506 | 1 |
C (mp-1008374) | 0.3150 | 0.437 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-9.1680 eV |
Corrected Energy-128.3516 eV
-128.3516 eV = -128.3516 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)