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-1.868 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density10.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHf3N4 |
Band Gap0.962 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 82.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 116.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 142.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 82.3 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 116.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 82.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 82.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 142.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 82.3 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 232.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 246.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 164.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 232.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 82.3 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 116.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 116.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 164.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 164.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 116.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 164.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 232.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 142.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 164.6 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 116.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 232.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 246.9 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 164.6 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 246.9 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 232.8 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | 232.8 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 164.6 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 0> | 246.9 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ho2CdS4 (mp-6942) | 0.0053 | 0.000 | 3 |
Mg(ScSe2)2 (mp-1001019) | 0.0030 | 0.002 | 3 |
Mg(ScS2)2 (mp-14307) | 0.0056 | 0.000 | 3 |
Tm2CdSe4 (mp-14620) | 0.0019 | 0.007 | 3 |
Cr2CuS4 (mp-22803) | 0.0042 | 0.157 | 3 |
Cr4FeCuS8 (mp-6685) | 0.1211 | 0.010 | 4 |
Li2V3CrO8 (mp-853131) | 0.1424 | 0.032 | 4 |
Li2NbV3O8 (mp-774016) | 0.1597 | 0.006 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.1670 | 0.047 | 4 |
Li2V3CoO8 (mp-765546) | 0.1606 | 0.223 | 4 |
Co3S4 (mp-943) | 0.0265 | 0.000 | 2 |
Co3Se4 (mp-20456) | 0.0128 | 0.000 | 2 |
Zr3N4 (mp-754381) | 0.0037 | 0.035 | 2 |
Si3N4 (mp-2075) | 0.0138 | 0.147 | 2 |
Ge3N4 (mp-476) | 0.0160 | 0.109 | 2 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3559 | 0.014 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.3656 | 1.173 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3454 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3662 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3545 | 0.871 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7419 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7461 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7488 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7399 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.7496 | 0.031 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv N |
Final Energy/Atom-10.6793 eV |
Corrected Energy-149.5102 eV
-149.5102 eV = -149.5102 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)