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-3.906 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. |
Density5.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.303 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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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) | <0 0 1> | <1 0 0> | 330.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 131.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 45.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 226.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 327.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.4 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 219.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 131.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 219.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 146.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 90.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 90.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 172.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 56.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 279.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 98.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 163.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.9 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 223.8 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 327.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 45.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 56.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 57.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 65.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 45.4 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 327.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 73.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 45.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 226.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 45.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 136.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 47.2 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 236.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 56.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 229.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 295.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 226.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 261.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 262.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 188.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 32.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 45.4 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 56.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 360.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.0 |
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 |
---|---|---|---|
NaZnF3 (mp-3795) | 0.0367 | 0.000 | 3 |
EuScO3 (mp-22487) | 0.0629 | 0.826 | 3 |
NaCoF3 (mp-555201) | 0.0632 | 0.166 | 3 |
PrScO3 (mp-559756) | 0.0591 | 0.000 | 3 |
CaSnO3 (mp-4438) | 0.0563 | 0.014 | 3 |
Sm2MgIrO6 (mp-980108) | 0.1858 | 0.006 | 4 |
Ca2SnIrO6 (mvc-5666) | 0.1144 | 0.067 | 4 |
Ca2SnSbO6 (mvc-3972) | 0.1054 | 0.076 | 4 |
Ca2TiSbO6 (mvc-3961) | 0.1849 | 0.092 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1437 | 0.132 | 4 |
U2S3 (mp-672690) | 0.6582 | 0.194 | 2 |
Al2O3 (mp-642363) | 0.5754 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6313 | 0.030 | 2 |
Ga2O3 (mp-13134) | 0.6660 | 0.284 | 2 |
Fe2O3 (mp-1078361) | 0.6556 | 0.704 | 2 |
LiLaNdSbO6 (mp-776091) | 0.2498 | 0.006 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2732 | 0.290 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2796 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2652 | 0.148 | 5 |
CaLaMnRuO6 (mp-690556) | 0.2772 | 0.080 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Sc_sv O |
Final Energy/Atom-8.6732 eV |
Corrected Energy-181.7073 eV
Uncorrected energy = -173.4633 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -181.7073 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)