Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.105 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi(IO3)2 + H2O |
Band Gap3.021 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 316.0 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 141.2 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 141.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 189.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 212.2 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 126.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 0> | 255.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 255.7 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 255.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 129.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 126.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 141.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 316.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 112.6 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 170.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 316.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 316.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 252.8 |
KP(HO2)2 (mp-23959) | <0 1 1> | <0 1 1> | 106.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 170.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 85.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 316.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 316.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 252.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 141.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 141.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 141.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 316.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 106.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 106.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 258.3 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 255.7 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 255.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 189.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 212.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 126.4 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 252.8 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 112.6 |
Au (mp-81) | <1 0 0> | <1 0 1> | 258.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 258.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 316.0 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 252.8 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 316.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 252.8 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 189.6 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 252.8 |
YAlO3 (mp-3792) | <1 1 1> | <0 1 0> | 255.7 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 316.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 1 0> | 255.7 |
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 |
---|---|---|---|
H5IO6 (mp-625174) | 0.6764 | 0.022 | 3 |
H5IO6 (mp-625890) | 0.6618 | 0.046 | 3 |
TeHO3 (mp-625657) | 0.6366 | 0.027 | 3 |
H5IO6 (mp-625274) | 0.6509 | 0.050 | 3 |
H5IO6 (mp-626014) | 0.6355 | 0.064 | 3 |
NiH8(IO5)2 (mp-540626) | 0.3441 | 0.010 | 4 |
ZnH4(IO4)2 (mp-757256) | 0.3574 | 0.012 | 4 |
AlH4(SeO4)2 (mp-699431) | 0.3488 | 0.051 | 4 |
MgH8(IO5)2 (mp-24566) | 0.3735 | 0.011 | 4 |
NiH8(IO5)2 (mp-633207) | 0.3641 | 0.010 | 4 |
ZrCuH8(O2F3)2 (mp-720299) | 0.5197 | 0.002 | 5 |
NiSn2H12(OF)6 (mp-735541) | 0.4841 | 0.000 | 5 |
CoSn2H12(OF)6 (mp-601403) | 0.5230 | 0.000 | 5 |
NiSnH12(OF)6 (mp-25607) | 0.5044 | 0.000 | 5 |
CoSnH12(OF)6 (mp-505208) | 0.5202 | 0.019 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv H I O |
Final Energy/Atom-4.6775 eV |
Corrected Energy-311.7805 eV
-311.7805 eV = -280.6513 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 8.6560 eV (MP Advanced Correction)
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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)