Final Magnetic Moment0.002 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-2.184 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density6.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPbO2 + Ca2PbO4 |
Band Gap0.934 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 1 0> | 190.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 274.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 68.7 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 117.6 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 180.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 95.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 310.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 68.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 47.7 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 238.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 230.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 47.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 172.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 238.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 333.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 238.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 274.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 238.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 47.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 58.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 198.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 153.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 286.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 274.8 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 238.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 247.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 235.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 47.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 238.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 190.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 310.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 137.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 230.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 148.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 310.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 275.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 47.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 176.4 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 143.0 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 58.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 117.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 176.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 190.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 310.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 238.3 |
BN (mp-984) | <1 1 0> | <0 1 1> | 235.2 |
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 |
---|---|---|---|
MgMnO3 (mvc-15853) | 0.1086 | 0.077 | 3 |
NdInO3 (mp-755138) | 0.1130 | 0.015 | 3 |
TbScO3 (mp-31119) | 0.1126 | 0.018 | 3 |
DyScO3 (mp-31120) | 0.1118 | 0.026 | 3 |
HoScO3 (mp-31121) | 0.1116 | 0.037 | 3 |
Mg2NiIrO6 (mvc-5800) | 0.2312 | 0.094 | 4 |
Mg2CoIrO6 (mvc-5791) | 0.1839 | 0.064 | 4 |
Mg2VIrO6 (mvc-5771) | 0.2128 | 0.144 | 4 |
Mg2TiIrO6 (mvc-5583) | 0.2106 | 0.126 | 4 |
CaHo(WO3)2 (mvc-10339) | 0.2207 | 0.140 | 4 |
Fe2O3 (mp-777192) | 0.6255 | 0.732 | 2 |
Al2O3 (mp-642363) | 0.5245 | 0.280 | 2 |
Cr3C2 (mp-570112) | 0.6334 | 0.030 | 2 |
Te2Ir (mp-1551) | 0.6284 | 0.006 | 2 |
Fe2O3 (mp-1078361) | 0.6239 | 0.704 | 2 |
LaMgFeSnO6 (mvc-9082) | 0.3423 | 0.290 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.3430 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.3486 | 0.329 | 5 |
LaMgCrBiO6 (mvc-9861) | 0.3705 | 0.182 | 5 |
LaMgCrSnO6 (mvc-9925) | 0.3474 | 0.148 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Pb_d O |
Final Energy/Atom-5.8734 eV |
Corrected Energy-125.7126 eV
Uncorrected energy = -117.4686 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -125.7126 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)