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-2.683 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.132 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. |
Density6.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaSnO3 + Pr2Sn2O7 + Ca2SnO4 + Sn |
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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 236.3 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 204.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 232.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 196.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 272.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 68.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 47.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 236.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 236.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 330.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 136.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 58.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 152.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 174.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 228.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 291.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 94.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 136.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 170.1 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 283.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 170.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 340.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 238.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 306.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 68.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 47.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 236.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 228.6 |
C (mp-66) | <1 0 0> | <0 1 0> | 189.0 |
C (mp-66) | <1 1 0> | <1 0 1> | 179.3 |
C (mp-66) | <1 1 1> | <0 1 1> | 174.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 47.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 170.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 245.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 204.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 236.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 272.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 94.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 136.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 228.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 47.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 170.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 196.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 47.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 58.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 238.1 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 283.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 136.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 306.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdScO3 (mp-31117) | 0.1437 | 0.000 | 3 |
SmScO3 (mp-31118) | 0.1154 | 0.000 | 3 |
EuScO3 (mp-22487) | 0.1347 | 0.826 | 3 |
CeScO3 (mp-777413) | 0.1474 | 0.025 | 3 |
LaInO3 (mp-11623) | 0.1288 | 0.006 | 3 |
Ca2SnSbO6 (mvc-3972) | 0.1891 | 0.076 | 4 |
CaPr(AgO3)2 (mvc-9268) | 0.1851 | 0.088 | 4 |
CaPr(MoO3)2 (mvc-9656) | 0.1747 | 0.000 | 4 |
HoMgMn2O6 (mvc-10195) | 0.1896 | 0.089 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.1778 | 0.116 | 4 |
Fe2O3 (mp-777192) | 0.6243 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.5190 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6228 | 0.030 | 2 |
CoSb3 (mp-1317) | 0.6359 | 0.000 | 2 |
Fe2O3 (mp-1078361) | 0.6331 | 0.704 | 2 |
CaLaFeBiO6 (mvc-8967) | 0.2493 | 0.057 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2410 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2484 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2591 | 0.329 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2474 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Pr_3 Sn_d O |
Final Energy/Atom-6.7064 eV |
Corrected Energy-142.3722 eV
Uncorrected energy = -134.1282 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -142.3722 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)