Final Magnetic Moment0.994 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-1.974 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.140 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. |
Density7.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2Zn3O8 + Zn(NiO2)2 |
Band Gap0.000 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> | 203.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 285.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 223.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 122.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 247.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 195.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 234.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 139.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 81.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 285.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 58.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 40.8 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 203.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 292.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 241.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 163.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 307.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 118.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 195.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 118.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 326.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 289.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 81.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 167.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 184.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 157.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 241.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 122.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 122.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 163.1 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 241.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 157.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 326.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 292.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 346.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 275.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 139.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 223.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 315.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 157.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 251.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 219.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 139.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 157.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 274.1 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 307.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 197.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 157.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 109.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 163.1 |
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 |
---|---|---|---|
TiZnO3 (mvc-3788) | 0.3513 | 0.104 | 3 |
Zn3Co2O7 (mvc-3619) | 0.3544 | 0.142 | 3 |
MgSnO3 (mvc-15649) | 0.2890 | 0.073 | 3 |
ZnFeO3 (mvc-14155) | 0.2976 | 0.159 | 3 |
HfMnO3 (mp-776496) | 0.3541 | 0.032 | 3 |
TaMnZn2O6 (mvc-4379) | 0.2355 | 0.314 | 4 |
TaVZn2O6 (mvc-4378) | 0.1778 | 0.190 | 4 |
Mg2TaMoO6 (mvc-4369) | 0.2313 | 0.143 | 4 |
Mg2TaMnO6 (mvc-4366) | 0.2178 | 0.098 | 4 |
Zn2CrSbO6 (mvc-15620) | 0.2402 | 0.093 | 4 |
V3O5 (mp-714914) | 0.6445 | 0.004 | 2 |
V3O5 (mp-542441) | 0.6396 | 0.029 | 2 |
Ti3O5 (mp-556754) | 0.6305 | 0.013 | 2 |
Ti4O7 (mp-12205) | 0.6389 | 0.007 | 2 |
Ti4O7 (mp-558097) | 0.6363 | 0.007 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.5274 | 0.036 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.5065 | 0.109 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.5251 | 0.208 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.5134 | 0.168 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.5240 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ta_pv Zn Ni_pv O |
Final Energy/Atom-6.3210 eV |
Corrected Energy-139.7450 eV
Uncorrected energy = -126.4190 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV
Corrected energy = -139.7450 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)