Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.688 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.154 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 157.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 216.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 157.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 220.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 308.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 54.2 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 141.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 88.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 126.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 317.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 63.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 45.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 220.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 317.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 54.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 182.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 227.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 88.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 216.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 346.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 54.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 136.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 94.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 317.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 176.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 45.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 55.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 308.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 220.7 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 253.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 44.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 54.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 55.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 63.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 70.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 317.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 141.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 176.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 189.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 63.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 45.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 220.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 132.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 308.9 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 132.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 45.6 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 55.4 |
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 |
---|---|---|---|
CaSbO3 (mvc-3834) | 0.1223 | 0.119 | 3 |
CaHfO3 (mp-754853) | 0.1369 | 0.000 | 3 |
SrCeO3 (mp-22428) | 0.1391 | 0.008 | 3 |
CaSnO3 (mp-4438) | 0.1472 | 0.014 | 3 |
NaCoF3 (mp-616681) | 0.1440 | 0.166 | 3 |
Ca2SnIrO6 (mvc-5666) | 0.1733 | 0.067 | 4 |
Ca2SnSbO6 (mvc-3972) | 0.1615 | 0.076 | 4 |
Ca2TiSbO6 (mvc-3961) | 0.1785 | 0.092 | 4 |
CaHoCr2O6 (mvc-10297) | 0.1839 | 0.046 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1842 | 0.132 | 4 |
Pb3O4 (mp-636813) | 0.6775 | 0.038 | 2 |
U2S3 (mp-672690) | 0.6849 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.6158 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6872 | 0.030 | 2 |
Mn5O8 (mp-18922) | 0.6934 | 0.009 | 2 |
LaMgFeSnO6 (mvc-9082) | 0.2522 | 0.290 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2499 | 0.010 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2512 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2280 | 0.148 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2396 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: O Ca_sv Mo_pv |
Final Energy/Atom-7.0980 eV |
Corrected Energy-163.0126 eV
Uncorrected energy = -141.9606 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-3.202 eV/atom x 4.0 atoms) = -12.8080 eV
Corrected energy = -163.0126 eV
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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)