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-3.196 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.142 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. |
Density5.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiCdO3 + YF3 + TiO2 + Y2TiO5 |
Band Gap1.345 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 178.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 178.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 216.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 216.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 144.5 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 178.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 216.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 315.4 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 268.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 268.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 226.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 226.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 178.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 216.7 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 208.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 288.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 216.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 315.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 144.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 178.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 208.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 210.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 91.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 144.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 150.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 72.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 89.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 216.7 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 216.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 89.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 210.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 208.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 216.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 216.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 216.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 72.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 262.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 91.9 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 268.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 210.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 208.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 226.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 216.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 262.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 275.7 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 288.9 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 216.7 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 315.4 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 216.7 |
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 |
---|---|---|---|
Y2Cr2O7 (mvc-14044) | 0.3610 | 0.031 | 3 |
Y2Co2O7 (mvc-14045) | 0.3876 | 0.080 | 3 |
Nd2Mo2O7 (mp-690122) | 0.3807 | 0.025 | 3 |
Lu2Co2O7 (mp-771384) | 0.4003 | 0.009 | 3 |
Ho2Ti2O7 (mp-33948) | 0.4004 | 0.018 | 3 |
Mn2Hg2SF6 (mp-600275) | 0.4245 | 0.465 | 4 |
Zn2Hg2OF6 (mp-17972) | 0.4226 | 0.000 | 4 |
Mn2Hg2SF6 (mp-556900) | 0.4209 | 0.465 | 4 |
Ni2Hg2OF6 (mp-540834) | 0.4514 | 0.000 | 4 |
Ca2Ta2O6F (mp-14560) | 0.4282 | 0.076 | 4 |
GdTi2CdO6F (mp-695048) | 0.1502 | 0.142 | 5 |
NaGd3Ti2(SbO7)2 (mp-40451) | 0.3071 | 0.000 | 5 |
NaDy3Ti2(SbO7)2 (mp-40478) | 0.3175 | 0.000 | 5 |
YbTi2CdO6F (mp-677010) | 0.2687 | 0.121 | 5 |
NdTi2CdO6F (mp-677732) | 0.2429 | 0.159 | 5 |
NaYbTiNbO6F (mp-684861) | 0.3413 | 0.065 | 6 |
NaPrTiNbO6F (mp-42897) | 0.3534 | 0.035 | 6 |
NaEuTiNbO6F (mp-43048) | 0.3384 | 0.019 | 6 |
NaCeTiNbO6F (mp-43055) | 0.3432 | 0.039 | 6 |
NaNdTiNbO6F (mp-43134) | 0.3522 | 0.038 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ti_pv Cd O F |
Final Energy/Atom-7.7484 eV |
Corrected Energy-178.8918 eV
-178.8918 eV = -170.4643 eV (uncorrected energy) - 8.4275 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)