Final Magnetic Moment3.005 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-3.154 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. |
Density6.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.540 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 |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 211.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 52.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 154.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 128.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 263.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 339.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 88.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 214.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 137.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 214.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 154.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 92.6 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 53.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 85.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 211.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 214.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 307.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 171.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 215.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 246.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 307.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 339.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 277.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 92.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 171.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 132.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 92.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 220.3 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 105.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 269.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 220.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 42.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 52.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 44.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 53.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 61.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 211.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 132.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 92.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 132.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 92.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 256.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 220.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 137.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 211.1 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 263.9 |
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 |
---|---|---|---|
NdFeO3 (mp-601825) | 0.1214 | 0.129 | 3 |
NdGaO3 (mp-3196) | 0.0669 | 0.034 | 3 |
PrFeO3 (mp-24995) | 0.0249 | 0.123 | 3 |
HoAlO3 (mp-4891) | 0.1194 | 0.016 | 3 |
NdCrO3 (mp-601794) | 0.1200 | 0.000 | 3 |
Ca2TiWO6 (mvc-5090) | 0.1248 | 0.081 | 4 |
CaHoMn2O6 (mvc-11972) | 0.1373 | 0.012 | 4 |
La2NiIrO6 (mp-25104) | 0.1058 | 0.005 | 4 |
Ca2FeSbO6 (mvc-16544) | 0.1317 | 0.000 | 4 |
Ca2FeSbO6 (mp-24970) | 0.1348 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7258 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7181 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.6850 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.7140 | 0.030 | 2 |
CoSb3 (mp-1317) | 0.7287 | 0.000 | 2 |
CaLaFeMoO6 (mvc-9015) | 0.1699 | 0.202 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.1668 | 0.010 | 5 |
CaLaCrWO6 (mvc-9998) | 0.1884 | 0.056 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.1732 | 0.036 | 5 |
CaLaMnRuO6 (mp-690556) | 0.1897 | 0.080 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Nd_3 Cr_pv O |
Final Energy/Atom-8.1829 eV |
Corrected Energy-179.8972 eV
Uncorrected energy = -163.6572 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 4.0 atoms) = -7.9960 eV
Corrected energy = -179.8972 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)