Final Magnetic Moment0.002 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 / Atom0.329 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.336 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. |
Density8.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg149Ta + Ta |
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 MauguinPmma [51] |
Hall-P 2a 2a |
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> | <1 1 0> | 156.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 142.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 156.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 107.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 30.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 125.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 27.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 174.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 206.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 125.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 156.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 93.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 237.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 273.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 273.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 142.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 41.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 27.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 69.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 63.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 174.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 153.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 31.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 47.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 158.4 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 121.5 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 171.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 31.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 134.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 323.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 209.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 54.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 137.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 215.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 93.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 237.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 151.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 31.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 84.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 93.9 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 105.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 93.9 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 63.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 237.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 223.2 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 147.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.7 |
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 |
---|---|---|---|
NaMg (mp-973334) | 0.3342 | 0.119 | 2 |
ZrSn (mp-1094260) | 0.4421 | 0.153 | 2 |
TiSi (mp-1065146) | 0.3932 | 0.241 | 2 |
Ce2Mg (mp-1094918) | 0.4544 | 0.025 | 2 |
CeMg (mp-1094963) | 0.4131 | 0.029 | 2 |
W (mp-1065340) | 0.6217 | 0.491 | 1 |
Cr (mp-1059289) | 0.5687 | 0.336 | 1 |
Cs (mp-1012110) | 0.3667 | 0.046 | 1 |
Ga (mp-140) | 0.6643 | 0.024 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ta_pv |
Final Energy/Atom-6.3998 eV |
Corrected Energy-25.5994 eV
-25.5994 eV = -25.5994 eV (uncorrected energy)
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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)