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-1.147 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density3.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi(IO3)2 + H2O |
Band Gap3.609 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 282.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 254.2 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 216.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 169.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 330.4 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 72.2 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 101.0 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 169.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 282.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 216.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 281.1 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 84.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 282.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 211.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 268.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 169.4 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 216.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 282.6 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 -1> | 216.5 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 282.6 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 -1> | 144.3 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 -1> | 144.3 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 282.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 275.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 282.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 -1> | 216.5 |
Ni (mp-23) | <1 0 0> | <0 1 1> | 268.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 275.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 165.2 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 216.5 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 254.2 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 268.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 1> | 268.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 165.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 282.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 -1> | 216.5 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 268.7 |
SiC (mp-11714) | <0 0 1> | <1 0 -1> | 216.5 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 224.8 |
SiC (mp-11714) | <1 1 0> | <1 0 -1> | 216.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 330.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 254.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 275.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 275.4 |
Au (mp-81) | <1 1 0> | <1 1 0> | 270.8 |
Au (mp-81) | <1 1 1> | <0 0 1> | 275.4 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 268.7 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 224.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 110.3 |
C (mp-48) | <1 0 0> | <1 0 1> | 254.2 |
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-27773) | 0.5479 | 0.016 | 3 |
H5IO6 (mp-625174) | 0.5411 | 0.022 | 3 |
H5IO6 (mp-625890) | 0.5388 | 0.046 | 3 |
TeHO3 (mp-625657) | 0.5710 | 0.027 | 3 |
H5IO6 (mp-625274) | 0.5847 | 0.050 | 3 |
NiH4(IO4)2 (mp-743693) | 0.3441 | 0.049 | 4 |
ZnH4(IO4)2 (mp-757256) | 0.3555 | 0.012 | 4 |
CoH8(IO5)2 (mp-25486) | 0.0966 | 0.052 | 4 |
MgH8(IO5)2 (mp-24566) | 0.1687 | 0.011 | 4 |
NiH8(IO5)2 (mp-633207) | 0.0794 | 0.042 | 4 |
MnO3 (mp-1086672) | 0.7354 | 0.512 | 2 |
NiSn2H12(OF)6 (mp-735541) | 0.3617 | 0.000 | 5 |
MgSiH12(OF)6 (mp-759312) | 0.3793 | 0.005 | 5 |
CoSn2H12(OF)6 (mp-601403) | 0.3583 | 0.000 | 5 |
NiSnH12(OF)6 (mp-25607) | 0.4230 | 0.000 | 5 |
CoSnH12(OF)6 (mp-505208) | 0.4270 | 0.018 | 5 |
SiH10C2N4(OF3)2 (mp-722686) | 0.6967 | 0.022 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ni_pv H I O |
Final Energy/Atom-4.7202 eV |
Corrected Energy-216.6229 eV
-216.6229 eV = -198.2491 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 4.3280 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)