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 / Atom2.334 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom2.380 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. |
Density5.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToInN + 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 309.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 285.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 309.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 161.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 122.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 185.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 52.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 111.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 62.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 309.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 150.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 140.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 280.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 161.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 173.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 122.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 140.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 107.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 333.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 161.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 279.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 62.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 161.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 140.2 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 280.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 62.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 70.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 85.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 86.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 297.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 161.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 70.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 86.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 111.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 333.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 279.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 64.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 210.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 272.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 21.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 334.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 192.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 322.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 185.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 171.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 64.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 64.4 |
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 |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0886 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0407 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0765 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0448 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0639 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1608 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3067 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3512 | 0.193 | 4 |
HoAu4 (mp-30387) | 0.0265 | 0.000 | 2 |
TmAu4 (mp-1068348) | 0.0364 | 0.000 | 2 |
LuAu4 (mp-1068773) | 0.0326 | 0.000 | 2 |
Ni4W (mp-30811) | 0.0261 | 0.000 | 2 |
Ni4Mo (mp-11507) | 0.0285 | 0.000 | 2 |
Pr (mp-97) | 0.0413 | 0.008 | 1 |
Ce (mp-567332) | 0.0574 | 0.000 | 1 |
Sm (mp-21377) | 0.0479 | 0.010 | 1 |
Hg (mp-753304) | 0.0701 | 0.012 | 1 |
Rb (mp-12628) | 0.0368 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: In_d N |
Final Energy/Atom-4.3179 eV |
Corrected Energy-17.2714 eV
-17.2714 eV = -17.2714 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)