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-1.678 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. |
Density5.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.860 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/mnm [136] |
Hall-P 4n 2n |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 101.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 238.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 235.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 303.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 143.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 303.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 257.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 286.0 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 143.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 168.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 303.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 168.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 276.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 333.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 337.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 276.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 168.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 235.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 333.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 333.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 276.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 269.7 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 269.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 333.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 276.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 337.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 333.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 269.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 85.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 184.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 303.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 168.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 235.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 276.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 134.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 235.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 168.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 235.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 168.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 303.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 202.2 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 303.4 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 333.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 235.9 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 294.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 134.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 235.9 |
Al (mp-134) | <1 1 1> | <1 0 1> | 276.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 276.3 |
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) |
||
---|---|---|
3.25 | 0.00 | 0.00 |
0.00 | 4.99 | 0.00 |
0.00 | 0.00 | 4.99 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.74 | 0.00 | 0.00 |
0.00 | 15.85 | 0.00 |
0.00 | 0.00 | 15.85 |
Polycrystalline dielectric constant
εpoly∞
4.41
|
Polycrystalline dielectric constant
εpoly
12.15
|
Refractive Index n2.10 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3FeO3 (mp-772348) | 0.2543 | 0.088 | 3 |
Li3CoO3 (mp-868417) | 0.3451 | 0.205 | 3 |
Li3NiO3 (mp-773516) | 0.2869 | 0.032 | 3 |
Li3CuO3 (mp-19970) | 0.2687 | 0.000 | 3 |
Li3MnO3 (mp-773331) | 0.3182 | 0.017 | 3 |
Li3AlNiO4 (mp-770491) | 0.5422 | 0.103 | 4 |
Li3FeOF4 (mp-773439) | 0.6606 | 0.058 | 4 |
Li4Fe(OF)2 (mp-764561) | 0.5912 | 0.092 | 4 |
Li3NiO2F (mp-765537) | 0.6169 | 0.220 | 4 |
Li3FeO2F (mp-764597) | 0.6260 | 0.063 | 4 |
Ti7O8 (mp-779692) | 0.7335 | 0.116 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Au O |
Final Energy/Atom-4.7831 eV |
Corrected Energy-142.1701 eV
Uncorrected energy = -133.9261 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -142.1701 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)