Final Magnetic Moment0.820 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-3.953 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density6.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 [82] |
HallI 4 |
Point Group4 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 205.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 145.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 339.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 339.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 194.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 137.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 339.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 339.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 302.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 269.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 269.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 145.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 269.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 145.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 242.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 339.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 137.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 242.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 48.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 97.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 137.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 274.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 194.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 269.5 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 269.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 97.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 137.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 68.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 339.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 291.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 269.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 291.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 339.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 194.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 242.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 339.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 339.5 |
BN (mp-984) | <1 1 0> | <1 0 1> | 269.5 |
BN (mp-984) | <1 1 1> | <1 0 1> | 269.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 339.5 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 242.5 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 242.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 68.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | 339.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 145.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 269.5 |
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 |
---|---|---|---|
Ce6Th4O19 (mp-676287) | 0.6277 | 0.000 | 3 |
Li14Mn2S9 (mp-756198) | 0.6132 | 0.000 | 3 |
Ce6Y2O15 (mp-758094) | 0.5282 | 0.016 | 3 |
Yb6U3O17 (mp-675015) | 0.5970 | 0.000 | 3 |
Ce4ThO9 (mp-753456) | 0.2060 | 0.075 | 3 |
Ce13O24 (mp-684627) | 0.3966 | 0.005 | 2 |
Tb5O9 (mp-780625) | 0.3490 | 0.086 | 2 |
Pr6O11 (mp-559771) | 0.4013 | 0.074 | 2 |
Ce5O9 (mp-32613) | 0.3566 | 0.007 | 2 |
Ce11O20 (mp-505619) | 0.3914 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce O |
Final Energy/Atom-8.8009 eV |
Corrected Energy-129.5337 eV
-129.5337 eV = -123.2130 eV (uncorrected energy) - 6.3206 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)