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 / Atom0.231 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.753 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK2CN2 + C |
Band Gap1.280 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 186.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 112.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 191.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 182.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 229.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 213.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 191.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 268.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 186.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 343.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 152.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 121.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 177.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 153.5 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 155.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 153.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 213.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 275.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 191.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 242.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 243.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 310.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 242.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 268.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 191.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 213.2 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 196.3 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 301.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.3 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 120.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 258.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 0> | 240.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 147.2 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 343.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 207.2 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 229.8 |
Te2W (mp-22693) | <1 1 1> | <0 1 1> | 221.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 230.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 138.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 336.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 191.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 153.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 224.1 |
TePb (mp-19717) | <1 1 1> | <1 1 0> | 229.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 245.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 191.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 186.7 |
Te2Mo (mp-602) | <1 0 0> | <1 -1 1> | 272.6 |
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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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv C N |
Final Energy/Atom-5.8652 eV |
Corrected Energy-70.3822 eV
-70.3822 eV = -70.3822 eV (uncorrected energy)
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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)