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-3.631 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density5.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeO2 + CaO |
Band Gap2.311 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 247.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 283.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 149.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 51.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 258.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 99.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 143.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 70.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 177.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 248.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 348.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 258.0 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 305.2 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 70.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 177.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 258.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 159.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 286.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 312.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 154.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 159.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 187.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 187.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 49.7 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 61.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 348.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 212.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 247.9 |
BN (mp-984) | <1 0 0> | <1 0 1> | 312.9 |
BN (mp-984) | <1 1 0> | <0 1 1> | 244.2 |
BN (mp-984) | <1 1 1> | <0 1 0> | 348.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 187.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 305.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 239.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 248.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 248.6 |
Al (mp-134) | <1 0 0> | <1 0 1> | 250.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 70.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 177.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 309.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 215.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 283.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 99.4 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 206.4 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 70.8 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.37 | 0.00 | 0.00 |
0.00 | 5.18 | 0.00 |
0.00 | 0.00 | 5.35 |
Dielectric Tensor εij (total) |
||
---|---|---|
26.59 | 0.00 | 0.00 |
0.00 | 20.87 | 0.00 |
0.00 | 0.00 | 27.83 |
Polycrystalline dielectric constant
εpoly∞
5.30
|
Polycrystalline dielectric constant
εpoly
25.09
|
Refractive Index n2.30 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdLuO3 (mp-756424) | 0.0893 | 0.056 | 3 |
GdTmO3 (mp-756030) | 0.1282 | 0.068 | 3 |
SmHoO3 (mp-755717) | 0.1130 | 0.067 | 3 |
SmTmO3 (mp-776439) | 0.0909 | 0.052 | 3 |
LaYO3 (mp-10429) | 0.0961 | 0.039 | 3 |
Mg2NiIrO6 (mvc-5800) | 0.1757 | 0.094 | 4 |
Mg2CoIrO6 (mvc-5791) | 0.1389 | 0.064 | 4 |
Mg2FeIrO6 (mvc-5780) | 0.1600 | 0.033 | 4 |
Mg2TiIrO6 (mvc-5583) | 0.1406 | 0.126 | 4 |
Mg2TaCrO6 (mvc-4358) | 0.1661 | 0.097 | 4 |
Al2O3 (mp-642363) | 0.5837 | 0.280 | 2 |
Te2Ir (mp-569388) | 0.5976 | 0.000 | 2 |
V3O5 (mp-542441) | 0.6009 | 0.029 | 2 |
Mn5O8 (mp-18922) | 0.6116 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6110 | 0.009 | 2 |
LaMgFeSnO6 (mvc-9082) | 0.3778 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.3787 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.3896 | 0.329 | 5 |
LaMgCrBiO6 (mvc-9861) | 0.4076 | 0.182 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.3758 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ce O |
Final Energy/Atom-7.7647 eV |
Corrected Energy-163.5385 eV
Uncorrected energy = -155.2945 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -163.5385 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)