Final Magnetic Moment0.004 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-2.438 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.119 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. |
Density5.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaO + Ca2Sb2O7 + Sb |
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 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> | <1 0 0> | 337.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 240.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 234.7 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 200.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 224.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 201.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 267.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 46.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 232.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 232.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 337.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 232.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 149.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 171.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 224.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 139.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 92.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 133.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 224.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 46.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 58.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 66.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 301.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 46.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 232.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 232.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 46.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 57.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 335.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 201.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 232.0 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 267.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 46.4 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 57.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 278.4 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 267.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 185.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 301.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 278.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 139.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 48.2 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 58.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 268.2 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 114.5 |
BN (mp-984) | <0 0 1> | <0 1 1> | 114.5 |
BN (mp-984) | <1 0 1> | <1 1 1> | 224.5 |
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 |
---|---|---|---|
YbHfO3 (mp-780387) | 0.1273 | 0.000 | 3 |
EuScO3 (mp-22487) | 0.1281 | 0.826 | 3 |
CaMoO3 (mp-19012) | 0.1223 | 0.006 | 3 |
CeScO3 (mp-777413) | 0.1284 | 0.025 | 3 |
CaZrO3 (mp-4571) | 0.1294 | 0.000 | 3 |
Ca2SnIrO6 (mvc-5666) | 0.1774 | 0.067 | 4 |
Ca2SnSbO6 (mvc-3972) | 0.1392 | 0.076 | 4 |
HoMgTi2O6 (mvc-9843) | 0.1871 | 0.058 | 4 |
HoMn2ZnO6 (mvc-10215) | 0.1898 | 0.111 | 4 |
CaPr(SnO3)2 (mvc-9344) | 0.1479 | 0.133 | 4 |
Pb3O4 (mp-636813) | 0.6895 | 0.038 | 2 |
U2S3 (mp-672690) | 0.6708 | 0.220 | 2 |
Al2O3 (mp-642363) | 0.5979 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6669 | 0.030 | 2 |
Mn5O8 (mp-18922) | 0.6854 | 0.009 | 2 |
Mg3AlFe(SiO4)3 (mp-699146) | 0.2823 | 0.311 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.2731 | 0.293 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.2828 | 0.712 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.2550 | 0.842 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.2416 | 0.773 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Sb O |
Final Energy/Atom-6.2120 eV |
Corrected Energy-132.6677 eV
-132.6677 eV = -124.2402 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)