Final Magnetic Moment0.004 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-0.555 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density6.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTaI2O + TaTe4I + TaI5 + TaTe2 |
Band Gap0.382 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 141.9 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 264.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 132.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 259.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 259.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 132.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 129.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 129.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 132.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 141.9 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 132.0 |
SiC (mp-11714) | <0 0 1> | <1 0 -1> | 132.0 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 129.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 259.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 -1> | 264.0 |
SiC (mp-8062) | <1 1 1> | <1 0 -1> | 132.0 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 129.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 141.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 -1> | 264.0 |
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 |
---|---|---|---|
Er2MnC4 (mp-9267) | 0.6655 | 0.021 | 3 |
Zr2Fe2F3 (mp-743864) | 0.6176 | 0.896 | 3 |
Nb2Tl4S11 (mp-17803) | 0.6444 | 0.000 | 3 |
Ba3SnP3 (mp-540923) | 0.6594 | 0.007 | 3 |
Sn5(S2Cl)2 (mp-1013760) | 0.6443 | 0.087 | 3 |
Nb4Te9I4O (mp-558408) | 0.1050 | 0.006 | 4 |
Ti4Te9I4O (mp-582657) | 0.6285 | 0.000 | 4 |
Sm3NbSe3O4 (mp-555559) | 0.7118 | 0.024 | 4 |
MgBiWO5 (mvc-7921) | 0.7109 | 0.249 | 4 |
KUClO3 (mp-1095429) | 0.7057 | 0.014 | 4 |
Mg3Si4 (mp-1075355) | 0.7445 | 0.191 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Te I O |
Final Energy/Atom-5.3362 eV |
Corrected Energy-204.1041 eV
Uncorrected energy = -192.1021 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.379 eV/atom x 8.0 atoms) = -3.0320 eV
Composition-based energy adjustment (-0.422 eV/atom x 18.0 atoms) = -7.5960 eV
Corrected energy = -204.1041 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)