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-2.115 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density7.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBaPbO3 |
Band Gap0.046 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 MauguinI4/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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) | <0 0 1> | <1 0 1> | 196.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 270.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 186.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 328.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 148.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 328.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 297.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 37.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 54.1 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 270.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 131.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 324.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 148.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 111.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 328.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 255.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 229.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 270.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 152.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 305.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 37.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 54.1 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 270.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 297.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 328.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 186.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 229.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 260.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 148.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 328.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 335.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 65.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 328.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 328.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 186.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 186.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 297.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 270.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 270.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 260.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 223.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 260.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 270.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 328.2 |
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 |
---|---|---|---|
Mn3GeC (mp-22706) | 0.0934 | 0.086 | 3 |
CaTiO3 (mp-3442) | 0.1014 | 0.018 | 3 |
SrSnO3 (mp-12867) | 0.0661 | 0.011 | 3 |
SrRuO3 (mp-4525) | 0.0946 | 0.011 | 3 |
SrHfO3 (mp-3721) | 0.0460 | 0.006 | 3 |
SrTaNO2 (mp-552454) | 0.2321 | 0.046 | 4 |
Sr2GaSbO6 (mp-6304) | 0.2777 | 0.026 | 4 |
Ca2TiMnO6 (mp-1080507) | 0.0506 | 0.020 | 4 |
Sr2TaInO6 (mp-1086666) | 0.2325 | 0.005 | 4 |
LaCuO2F (mp-1097048) | 0.1822 | 0.319 | 4 |
SrLaMnWO6 (mp-690608) | 0.3851 | 0.072 | 5 |
Sr4La4Mn7CuO24 (mp-698710) | 0.4785 | 0.121 | 5 |
Sr20Fe3Co7(MoO6)10 (mp-744266) | 0.4679 | 0.000 | 5 |
SrLaMnWO6 (mp-39626) | 0.3895 | 0.072 | 5 |
NaLaMgWO6 (mp-565623) | 0.4414 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Pb_d O |
Final Energy/Atom-5.7889 eV |
Corrected Energy-62.0111 eV
Uncorrected energy = -57.8891 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -62.0111 eV
|
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)