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-2.200 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. |
Density6.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.538 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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 1> | <1 1 0> | 253.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 231.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 248.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 298.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 213.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 287.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 107.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 287.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 316.4 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 213.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 316.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 179.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 298.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 253.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 107.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 287.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 143.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 287.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 355.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 265.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 237.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 276.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 213.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 158.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 143.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 143.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 276.8 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 253.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 215.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 82.8 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SbClO (mp-989196) | 0.4936 | 0.045 | 3 |
CsMnAs (mp-505016) | 0.4411 | 0.012 | 3 |
CaHBr (mp-24422) | 0.4963 | 0.000 | 3 |
PbIF (mp-22969) | 0.4941 | 0.021 | 3 |
BaFeS (mp-1096808) | 0.4779 | 0.673 | 3 |
BaMnSbF (mp-1078949) | 0.0855 | 0.009 | 4 |
LaZnPO (mp-7060) | 0.0826 | 0.000 | 4 |
LaFePO (mp-542977) | 0.0993 | 0.271 | 4 |
NdCuSO (mp-542314) | 0.1020 | 0.011 | 4 |
SrCuTeF (mp-1091416) | 0.0988 | 0.018 | 4 |
SnO (mp-545820) | 0.5195 | 0.001 | 2 |
SnO (mp-2097) | 0.5185 | 0.000 | 2 |
ZnSe (mp-569679) | 0.5109 | 0.160 | 2 |
FeS (mp-505531) | 0.4761 | 0.000 | 2 |
TiSe (mp-13152) | 0.5008 | 0.298 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.4337 | 0.977 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.4759 | 0.101 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.4129 | 0.210 | 5 |
NaSr7Cu8(SF)8 (mp-603276) | 0.2326 | 0.007 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.4138 | 0.156 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La Cu_pv Se O |
Final Energy/Atom-6.3942 eV |
Corrected Energy-52.5578 eV
-52.5578 eV = -51.1532 eV (uncorrected energy) - 1.4046 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)