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-2.466 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. |
Density6.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.088 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 MauguinP42/mcm [132] |
Hall-P 4c 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
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 0> | 49.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 148.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 260.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 86.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 248.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 248.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 297.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 260.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 260.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 144.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 144.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 227.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 347.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 144.9 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 227.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 198.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 144.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 248.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 248.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 202.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 140.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 248.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 57.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 318.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 347.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 248.0 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 148.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 202.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 260.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 280.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 148.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 99.2 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 280.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 86.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 347.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 229.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 248.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 86.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 231.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.0 |
BN (mp-984) | <1 1 0> | <1 0 1> | 172.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 231.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 260.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 347.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 297.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 248.0 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 280.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 144.9 |
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) |
||
---|---|---|
3.57 | 0.00 | 0.00 |
0.00 | 3.57 | 0.00 |
0.00 | 0.00 | 3.22 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.15 | 0.00 | -0.00 |
0.00 | 14.15 | 0.00 |
-0.00 | 0.00 | 7.51 |
Polycrystalline dielectric constant
εpoly∞
3.45
|
Polycrystalline dielectric constant
εpoly
11.94
|
Refractive Index n1.86 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KNbF6 (mp-7571) | 0.4976 | 0.000 | 3 |
NbAgF6 (mp-997394) | 0.4299 | 0.000 | 3 |
TaAgF6 (mp-29993) | 0.4538 | 0.000 | 3 |
KBiF6 (mp-557724) | 0.4079 | 0.000 | 3 |
KSbF6 (mp-556888) | 0.5459 | 0.000 | 3 |
KRb2ScF6 (mp-6500) | 0.6829 | 0.000 | 4 |
AlHg3(OF3)2 (mp-1095623) | 0.6273 | 0.021 | 4 |
KNaSnF6 (mp-555076) | 0.6972 | 0.000 | 4 |
KGd(WO4)2 (mp-565752) | 0.7220 | 0.000 | 4 |
KRb2YF6 (mp-7012) | 0.7109 | 0.000 | 4 |
LiCaPrTeO6 (mp-40186) | 0.7248 | 0.024 | 5 |
Ba2CaTi2CuF14 (mvc-3436) | 0.6954 | 0.121 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pb_d F |
Final Energy/Atom-4.4599 eV |
Corrected Energy-71.3578 eV
-71.3578 eV = -71.3578 eV (uncorrected energy)
|
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)