Final Magnetic Moment4.001 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-2.302 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.114 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. |
Density7.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2ZnO4 + Ta2Zn3O8 |
Band Gap0.647 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 280.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 200.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 172.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 144.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 200.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 197.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 120.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 200.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 181.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 287.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 166.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 120.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 120.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 332.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 124.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 280.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 291.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 83.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 247.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 185.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 246.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 160.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 303.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 181.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 316.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 166.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 160.3 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 328.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 181.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 172.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 181.9 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 219.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 345.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 230.3 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 197.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 201.6 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 219.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 201.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 151.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 109.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 160.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 273.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 273.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 202.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 242.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 166.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 160.3 |
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 |
---|---|---|---|
MgSnO3 (mvc-15649) | 0.4124 | 0.073 | 3 |
ZnFeO3 (mvc-14155) | 0.4378 | 0.159 | 3 |
ZnSbO3 (mvc-3953) | 0.4518 | 0.161 | 3 |
MgSbO3 (mvc-13644) | 0.4420 | 0.198 | 3 |
Ta2Zn4O9 (mp-778795) | 0.4322 | 0.101 | 3 |
TaZn2NiO6 (mvc-4383) | 0.2355 | 0.140 | 4 |
TaVZn2O6 (mvc-4378) | 0.3203 | 0.103 | 4 |
Mg2TaMoO6 (mvc-4369) | 0.3364 | 0.144 | 4 |
Mg2TaMnO6 (mvc-4366) | 0.2536 | 0.098 | 4 |
Mg2TaSnO6 (mvc-4195) | 0.3358 | 0.196 | 4 |
Fe21O32 (mp-698578) | 0.6592 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.6585 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.6606 | 0.120 | 2 |
Ti4O7 (mp-12205) | 0.6602 | 0.005 | 2 |
Ti4O7 (mp-558097) | 0.6541 | 0.005 | 2 |
Li4FeSb(TeO6)2 (mp-780741) | 0.5391 | 0.040 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.5236 | 0.046 | 5 |
Li4CrTe2WO12 (mp-775509) | 0.5111 | 0.109 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.5163 | 0.208 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.5454 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ta_pv Mn_pv Zn O |
Final Energy/Atom-7.0355 eV |
Corrected Energy-152.4995 eV
-152.4995 eV = -140.7103 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3617 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)