Final Magnetic Moment1.003 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.038 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.105 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. |
Density5.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + Mg4Sb2O9 + O2 |
Band Gap0.084 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/m [11] |
Hall-P 2yb |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 199.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 279.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 222.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 117.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 119.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 230.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 79.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 128.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 279.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 119.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 240.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 117.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 117.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 249.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 222.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 117.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 333.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 305.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 240.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 255.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 305.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 117.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 119.7 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 240.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 352.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 159.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 156.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 319.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 336.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 305.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 352.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 313.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 222.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 156.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 270.9 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 216.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 216.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 333.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 108.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 194.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 156.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 270.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 194.4 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 270.9 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 216.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 117.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 194.3 |
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 |
---|---|---|---|
MnZnO3 (mvc-3995) | 0.2613 | 0.098 | 3 |
Zn3Co2O7 (mvc-3619) | 0.2793 | 0.142 | 3 |
ZnCoO3 (mvc-15868) | 0.2697 | 0.157 | 3 |
ZnFeO3 (mvc-14155) | 0.2195 | 0.159 | 3 |
LuTlO3 (mp-754597) | 0.2659 | 0.084 | 3 |
Mg2CrSbO6 (mvc-13423) | 0.1637 | 0.710 | 4 |
Mg2CoSbO6 (mvc-15619) | 0.1810 | 0.129 | 4 |
Mg2MnSbO6 (mvc-15612) | 0.2087 | 0.077 | 4 |
Mg2VSbO6 (mvc-14653) | 0.1497 | 0.123 | 4 |
Mg2FeSbO6 (mvc-13829) | 0.1628 | 0.269 | 4 |
V3O5 (mp-714914) | 0.6318 | 0.004 | 2 |
V3O5 (mp-542441) | 0.5921 | 0.029 | 2 |
Ti3O5 (mp-556754) | 0.6161 | 0.013 | 2 |
Ti4O7 (mp-12205) | 0.6197 | 0.005 | 2 |
Ti4O7 (mp-558097) | 0.6155 | 0.005 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.4789 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.4845 | 0.293 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.4683 | 0.712 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.4685 | 0.842 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.4811 | 0.773 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Ni_pv Sb O |
Final Energy/Atom-5.6795 eV |
Corrected Energy-126.3454 eV
-126.3454 eV = -113.5899 eV (uncorrected energy) - 8.4275 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)