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 / Atom-0.111 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.358 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. |
Density2.59 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 MauguinP43212 [96] |
HallP 4nw 2abw |
Point Group422 |
Crystal Systemtetragonal |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 227.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 331.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 331.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 331.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 227.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 331.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 214.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 331.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 264.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 66.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 227.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 132.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 303.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 303.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 331.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 331.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 198.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 264.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 227.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 264.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 1> | 126.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 331.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 303.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 303.1 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 264.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 331.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 331.1 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 227.3 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 227.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 331.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 303.1 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 264.8 |
ZnO (mp-2133) | <1 1 1> | <1 1 1> | 126.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 66.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 331.1 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 303.1 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 198.6 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 66.2 |
Ge (mp-32) | <1 1 1> | <1 0 0> | 227.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 227.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 100.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 331.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 331.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 66.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 331.1 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 264.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 331.1 |
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 |
---|---|---|---|
AlPO4 (mp-5724) | 0.3208 | 0.003 | 3 |
AlPO4 (mp-5859) | 0.3148 | 0.011 | 3 |
AlPO4 (mp-557362) | 0.3597 | 0.010 | 3 |
AlPO4 (mp-557842) | 0.3711 | 0.011 | 3 |
AlPO4 (mp-667363) | 0.3671 | 0.014 | 3 |
CsAlSiO4 (mp-561457) | 0.7389 | 0.000 | 4 |
CsBePO4 (mp-15395) | 0.6345 | 0.000 | 4 |
SiO2 (mp-556961) | 0.1170 | 0.005 | 2 |
WN2 (mp-754628) | 0.1130 | 0.088 | 2 |
SiO2 (mp-555700) | 0.1778 | 0.009 | 2 |
CrN2 (mp-1096928) | 0.1314 | 0.365 | 2 |
SiO2 (mp-559872) | 0.1537 | 0.013 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cr_pv N |
Final Energy/Atom-8.6302 eV |
Corrected Energy-310.6878 eV
-310.6878 eV = -310.6878 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)