Final Magnetic Moment0.001 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-3.569 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 + ZrO2 |
Band Gap2.651 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 [1] |
HallP 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 242.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 161.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 89.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 323.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 89.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 323.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 89.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 107.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 296.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 349.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 230.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 188.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 89.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 215.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 188.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 349.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 242.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 179.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 230.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 349.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 134.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 161.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 349.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 89.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 53.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 258.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 89.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 230.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 288.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 258.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 230.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 112.3 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 323.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 188.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 242.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 258.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 215.3 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 179.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 323.0 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 224.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 224.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 269.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 188.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 349.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 296.1 |
BN (mp-984) | <1 1 0> | <1 0 1> | 269.6 |
BN (mp-984) | <1 1 1> | <1 0 1> | 269.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 323.0 |
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 |
---|---|---|---|
HfTiO4 (mp-753197) | 0.1981 | 0.035 | 3 |
Zr5Ti7O24 (mp-860957) | 0.2029 | 0.040 | 3 |
ScNbO4 (mp-553961) | 0.3240 | 0.000 | 3 |
ZrTiO4 (mp-753891) | 0.1599 | 0.044 | 3 |
TaGaO4 (mp-33508) | 0.2880 | 0.040 | 3 |
InCu(WO4)2 (mp-689442) | 0.2806 | 0.037 | 4 |
LuCu(WO4)2 (mp-505162) | 0.3384 | 0.034 | 4 |
InCu(MoO4)2 (mp-618075) | 0.3328 | 0.037 | 4 |
YFe(WO4)2 (mvc-738) | 0.3478 | 0.019 | 4 |
YTi(WO4)2 (mvc-785) | 0.2978 | 0.150 | 4 |
NbO2 (mp-821) | 0.5251 | 0.003 | 2 |
BiO2 (mvc-5760) | 0.5228 | 0.079 | 2 |
TiO2 (mvc-11500) | 0.5223 | 0.074 | 2 |
CuF2 (mp-1229) | 0.5037 | 0.000 | 2 |
TiO2 (mp-1439) | 0.4172 | 0.032 | 2 |
LaZnCrWO6 (mvc-9890) | 0.7476 | 0.175 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Ti_pv O |
Final Energy/Atom-9.1035 eV |
Corrected Energy-344.5792 eV
-344.5792 eV = -327.7242 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
|
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)