Final Magnetic Moment2.082 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 / Atom0.108 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.826 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. |
Density16.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUCl3 + U |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 290.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 249.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 233.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 299.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 83.2 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 107.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 82.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 199.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 290.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 290.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 189.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 349.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 299.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 283.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 290.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 265.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 303.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 161.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 224.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 227.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 83.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 113.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 341.5 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 224.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 266.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 216.4 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 290.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 248.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 316.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 280.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 331.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 83.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 303.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 207.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 16.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 265.6 |
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 |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.5388 | 0.080 | 3 |
MnGaFe2 (mp-1065753) | 0.5666 | 0.038 | 3 |
HfTl3 (mp-982930) | 0.0161 | 0.255 | 2 |
ScSn3 (mp-981383) | 0.0241 | 0.094 | 2 |
Ti3Nb (mp-981232) | 0.0282 | 0.082 | 2 |
ZrAl3 (mp-1065309) | 0.0121 | 0.025 | 2 |
TaGa3 (mp-11416) | 0.0325 | 0.000 | 2 |
Rb (mp-975519) | 0.5231 | 0.017 | 1 |
Ba (mp-1058581) | 0.4780 | 0.019 | 1 |
Cs (mp-1012110) | 0.5719 | 0.046 | 1 |
Ga (mp-140) | 0.5853 | 0.024 | 1 |
In (mp-1055994) | 0.5008 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Cl |
Final Energy/Atom-8.6737 eV |
Corrected Energy-34.6948 eV
-34.6948 eV = -34.6948 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)