Final Magnetic Moment1.028 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 / Atom-3.187 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiCdO3 + TiO2 + GdOF |
Band Gap1.346 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> | 179.9 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 269.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 218.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 145.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 179.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 218.4 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 269.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 226.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 218.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 179.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 291.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 316.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 269.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 218.4 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 218.4 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 209.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 218.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 316.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 145.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 179.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 209.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 211.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 92.1 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 145.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 72.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 89.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 218.4 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 218.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 52.8 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 89.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.2 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 209.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 218.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 218.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 72.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 218.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 218.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 316.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 89.9 |
Al (mp-134) | <1 0 0> | <1 1 0> | 209.7 |
MoS2 (mp-1434) | <1 0 0> | <0 1 1> | 269.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 211.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 218.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 276.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 264.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 316.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 291.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 75.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 211.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y2Cr2O7 (mvc-14044) | 0.2650 | 0.031 | 3 |
Y2Co2O7 (mvc-14045) | 0.2775 | 0.080 | 3 |
Pr2Ru2O7 (mp-3430) | 0.2894 | 0.042 | 3 |
Y2Mn2O7 (mvc-11144) | 0.2894 | 0.000 | 3 |
Tb2Ti2O7 (mp-4602) | 0.2893 | 0.019 | 3 |
Mn2Hg2SF6 (mp-600275) | 0.2999 | 0.465 | 4 |
Zn2Hg2OF6 (mp-17972) | 0.2978 | 0.000 | 4 |
Mn2Hg2SF6 (mp-556900) | 0.2962 | 0.465 | 4 |
Ni2Hg2OF6 (mp-540834) | 0.3295 | 0.000 | 4 |
Ca2Ta2O6F (mp-14560) | 0.3537 | 0.076 | 4 |
YTi2CdO6F (mp-686765) | 0.1502 | 0.142 | 5 |
YbTi2CdO6F (mp-677010) | 0.1625 | 0.121 | 5 |
NdTi2CdO6F (mp-677732) | 0.1039 | 0.159 | 5 |
EuTi2CdO6F (mp-684730) | 0.1854 | 0.099 | 5 |
Ca2Nd2Nb3FeO14 (mp-40206) | 0.2379 | 0.111 | 5 |
NaYbTiNbO6F (mp-684861) | 0.3116 | 0.065 | 6 |
NaPrTiNbO6F (mp-42897) | 0.3352 | 0.035 | 6 |
NaEuTiNbO6F (mp-43048) | 0.2673 | 0.021 | 6 |
NaCeTiNbO6F (mp-43055) | 0.3110 | 0.039 | 6 |
NaNdTiNbO6F (mp-43134) | 0.3361 | 0.038 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Gd Ti_pv Cd O F |
Final Energy/Atom-8.4298 eV |
Corrected Energy-194.6245 eV
Uncorrected energy = -185.4565 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-0.462 eV/atom x 2.0 atoms) = -0.9240 eV
Corrected energy = -194.6245 eV
|
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)