Final Magnetic Moment0.146 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-0.005 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.294 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. |
Density9.40 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Ir |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
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 0> | <1 0 0> | 180.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 283.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 309.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 319.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 150.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 291.7 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 136.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 291.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 109.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 180.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 136.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 255.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 319.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 145.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 232.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 255.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 150.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 157.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 291.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 319.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 283.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 52.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 328.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 227.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 300.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.6 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 255.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 291.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 109.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 150.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 206.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 360.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 187.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 187.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 72.9 |
BN (mp-984) | <0 0 1> | <1 1 0> | 109.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 227.9 |
BN (mp-984) | <1 1 0> | <1 1 1> | 261.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 180.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 150.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 255.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 218.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 338.2 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 291.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 206.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 206.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 300.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 187.9 |
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 |
---|---|---|---|
SbRhO4 (mp-675025) | 0.0619 | 0.031 | 3 |
CrIrO4 (mp-769670) | 0.1239 | 0.000 | 3 |
Mo(RhO3)2 (mp-25070) | 0.0917 | 0.048 | 3 |
CrSbO4 (mp-690095) | 0.1122 | 0.000 | 3 |
CrSbO4 (mp-33857) | 0.0885 | 0.000 | 3 |
Ta2CrNO5 (mp-782717) | 0.2952 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.2736 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.2234 | 0.000 | 4 |
LiCo3(OF3)2 (mp-850982) | 0.2386 | 0.022 | 4 |
Ta2CrNO5 (mp-849504) | 0.2980 | 0.065 | 4 |
YbF2 (mp-865934) | 0.0273 | 0.000 | 2 |
VF2 (mp-555934) | 0.0643 | 0.000 | 2 |
RhO2 (mp-725) | 0.0080 | 0.000 | 2 |
PbO2 (mp-20725) | 0.0384 | 0.000 | 2 |
RuO2 (mp-825) | 0.0367 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Ir |
Final Energy/Atom-5.0471 eV |
Corrected Energy-30.2825 eV
-30.2825 eV = -30.2825 eV (uncorrected energy)
|
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)