Final Magnetic Moment0.023 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-1.366 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.169 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. |
Density5.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNi3O4 + Mg3NiO4 + O2 |
Band Gap0.051 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 MauguinPbcm [57] |
Hall-P 2c 2b |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 245.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 108.9 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 272.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 277.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 289.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 306.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 167.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 245.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 245.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 299.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 326.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 326.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 299.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 233.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 353.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 223.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 195.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 155.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 277.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 233.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 55.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 306.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 289.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 350.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 277.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 277.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 299.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 277.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 350.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 353.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 245.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 194.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 167.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 233.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 306.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 311.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 272.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 195.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 155.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 163.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 326.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 184.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 139.4 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 184.8 |
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 |
---|---|---|---|
Ca(BiO2)2 (mvc-6520) | 0.4512 | 0.109 | 3 |
Mn2ZnO4 (mvc-6503) | 0.1137 | 0.127 | 3 |
MgMn2O4 (mvc-6921) | 0.1551 | 0.071 | 3 |
Mg(CuO2)2 (mvc-6058) | 0.4611 | 0.089 | 3 |
Ca(AgO2)2 (mvc-6084) | 0.4490 | 0.148 | 3 |
PrMg(AgO3)2 (mvc-9234) | 0.6667 | 0.106 | 4 |
HoMgMn2O6 (mvc-10195) | 0.6688 | 0.089 | 4 |
HoMg(FeO3)2 (mvc-10202) | 0.6759 | 0.066 | 4 |
HoMg(NiO3)2 (mvc-10217) | 0.6603 | 0.080 | 4 |
HoZn(NiO3)2 (mvc-10247) | 0.6671 | 0.116 | 4 |
Mn3O4 (mp-25696) | 0.1466 | 0.053 | 2 |
Fe3O4 (mp-715275) | 0.6074 | 0.748 | 2 |
Al2O3 (mp-642363) | 0.5844 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.5253 | 0.030 | 2 |
Mn3O4 (mp-715570) | 0.2457 | 0.053 | 2 |
CaDyMnSnO6 (mp-706325) | 0.7263 | 0.211 | 5 |
CaSmMnSnO6 (mp-698702) | 0.7469 | 0.176 | 5 |
La7SmMn4(FeO5)4 (mp-1076172) | 0.7353 | 0.134 | 5 |
La7SmMn2(Fe3O10)2 (mp-1076418) | 0.7378 | 0.117 | 5 |
La7SmMnFe7O20 (mp-1099902) | 0.7180 | 0.108 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Mg_pv Ni_pv O |
Final Energy/Atom-4.9934 eV |
Corrected Energy-171.1353 eV
Uncorrected energy = -139.8153 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.541 eV/atom x 8.0 atoms) = -20.3280 eV
Corrected energy = -171.1353 eV
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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)