Final Magnetic Moment0.000 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-2.982 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density5.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTa2O6 + Mg3Nb6O11 + Mg4Ta2O9 + MgNb2O6 |
Band Gap0.156 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 -1> | 257.6 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 238.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 156.8 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 192.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 203.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 238.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 320.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 219.3 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 -1> | 257.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 232.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 239.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 281.9 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 152.9 |
GaN (mp-804) | <1 1 1> | <1 -1 0> | 152.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 219.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 156.6 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 203.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 320.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 219.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 104.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 192.4 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 320.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 232.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 344.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 159.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 281.9 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 324.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 156.6 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 270.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 250.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 261.3 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 158.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 239.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 250.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 219.3 |
LiF (mp-1138) | <1 1 1> | <1 -1 1> | 237.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 156.6 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 270.1 |
Te2W (mp-22693) | <0 1 0> | <1 -1 1> | 158.5 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 158.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 281.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 250.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 313.3 |
TePb (mp-19717) | <1 1 0> | <1 -1 1> | 317.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 271.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 219.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 271.6 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 192.4 |
Ag (mp-124) | <1 1 1> | <1 -1 1> | 237.7 |
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 |
---|---|---|---|
Mg2NiN2 (mvc-13438) | 0.5796 | 0.084 | 3 |
TiCrO3 (mp-769925) | 0.4383 | 0.119 | 3 |
Na2MnO2 (mp-775574) | 0.5818 | 0.036 | 3 |
Li3Cu4F9 (mp-754095) | 0.4760 | 0.083 | 3 |
Li10Co4O9 (mp-773128) | 0.5454 | 0.370 | 3 |
LiMn2O2F3 (mp-767003) | 0.5135 | 0.049 | 4 |
Mg2Ta2CrO8 (mvc-2659) | 0.4905 | 0.485 | 4 |
Mg2Ta2MnO8 (mvc-2649) | 0.5074 | 0.003 | 4 |
Mg2Nb2WO8 (mvc-3395) | 0.3893 | 0.297 | 4 |
Mg2Nb2CrO8 (mvc-415) | 0.4848 | 0.513 | 4 |
V2O3 (mp-777698) | 0.5598 | 0.075 | 2 |
V2O3 (mp-776688) | 0.7454 | 0.087 | 2 |
Li4MnNb2WO12 (mp-771475) | 0.7055 | 0.046 | 5 |
Li4MnV(WO6)2 (mp-761440) | 0.7309 | 0.049 | 5 |
Cu6AgBi12PbS22 (mp-651706) | 0.6656 | 0.025 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.6874 | 0.056 | 5 |
LaZnFeMoO6 (mvc-9063) | 0.7315 | 0.079 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Ta_pv Nb_pv O |
Final Energy/Atom-8.3072 eV |
Corrected Energy-227.2246 eV
-227.2246 eV = -215.9879 eV (uncorrected energy) - 11.2366 eV (MP Anion 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)