Final Magnetic Moment0.001 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-1.443 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. |
Density5.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.454 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 248.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 236.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 236.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 59.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 82.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 101.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 165.8 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 203.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 248.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 248.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 165.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 165.8 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 203.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 248.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 84.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 177.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 253.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 165.8 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 203.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 248.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 295.5 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 264.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 253.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 203.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 248.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 295.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 165.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 101.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 101.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 236.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 59.1 |
BN (mp-984) | <1 1 0> | <0 1 1> | 101.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 169.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 248.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 248.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 248.7 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 248.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 253.7 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 132.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 236.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 236.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 236.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 177.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 253.7 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 264.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 1 0> | 118.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 165.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 1 1> | 203.6 |
C (mp-66) | <1 0 0> | <1 0 0> | 253.7 |
C (mp-66) | <1 1 0> | <0 1 0> | 165.8 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
16.89 | 0.00 | 0.00 |
0.00 | 16.02 | 0.00 |
0.00 | 0.00 | 15.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
39.80 | 0.00 | 0.00 |
0.00 | 40.09 | 0.00 |
0.00 | 0.00 | 34.69 |
Polycrystalline dielectric constant
εpoly∞
16.27
|
Polycrystalline dielectric constant
εpoly
38.19
|
Refractive Index n4.03 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdAlO3 (mp-5223) | 0.0905 | 0.012 | 3 |
CaTiO3 (mp-4019) | 0.0681 | 0.000 | 3 |
CeGaO3 (mp-1019598) | 0.0827 | 0.119 | 3 |
CaFeO3 (mvc-776) | 0.0965 | 0.000 | 3 |
KCaF3 (mp-5926) | 0.0991 | 0.000 | 3 |
La2MgIrO6 (mp-6732) | 0.1568 | 0.000 | 4 |
Sr2UZnO6 (mp-554059) | 0.1282 | 0.054 | 4 |
CaPr(FeO3)2 (mvc-9650) | 0.1603 | 0.000 | 4 |
La2MgRhO6 (mp-10320) | 0.1610 | 0.000 | 4 |
Sr2LuBiO6 (mp-23100) | 0.1462 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7295 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.7056 | 0.038 | 2 |
CoSb3 (mp-1317) | 0.7460 | 0.000 | 2 |
SrLaNiRuO6 (mp-694873) | 0.1958 | 0.000 | 5 |
Ca5Yb3Ti5Mn3O24 (mp-698722) | 0.2101 | 0.008 | 5 |
CaLaCrCuO6 (mvc-10031) | 0.2054 | 0.129 | 5 |
CaLaTiCrO6 (mvc-16468) | 0.1974 | 0.000 | 5 |
CaLaCrCoO6 (mvc-9966) | 0.1946 | 0.119 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Ge_d O |
Final Energy/Atom-4.3680 eV |
Corrected Energy-90.1688 eV
-90.1688 eV = -87.3597 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)