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-3.011 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. |
Density3.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.972 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 304.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 338.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 256.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 170.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 128.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 217.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 239.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 287.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 213.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 33.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 143.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 143.5 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 143.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 338.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 191.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 338.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 326.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 341.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 341.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 170.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 326.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 236.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 143.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 338.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 236.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 304.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 239.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 334.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 304.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 213.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 304.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 213.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 67.6 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 334.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 213.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 304.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 236.7 |
GaSe (mp-1943) | <1 1 1> | <1 0 0> | 236.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 236.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 236.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 304.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 334.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 143.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 169.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 47.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 143.5 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.86 | 0.00 | 0.00 |
0.00 | 3.39 | 0.00 |
0.00 | 0.00 | 3.39 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.04 | 0.00 | 0.00 |
0.00 | 11.35 | 0.00 |
0.00 | 0.00 | 11.35 |
Polycrystalline dielectric constant
εpoly∞
3.21
|
Polycrystalline dielectric constant
εpoly
9.58
|
Refractive Index n1.79 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na5AsO5 (mp-17816) | 0.5709 | 0.003 | 3 |
Na4CrO4 (mp-18884) | 0.5864 | 0.006 | 3 |
Cd3SiO5 (mp-13820) | 0.5255 | 0.000 | 3 |
Na4TiO4 (mp-14726) | 0.5670 | 0.000 | 3 |
Na4GeO4 (mp-2970) | 0.5706 | 0.000 | 3 |
Na2TiGeO5 (mp-6228) | 0.1236 | 0.000 | 4 |
Li2VSiO5 (mp-767251) | 0.5021 | 0.136 | 4 |
Li2FePO5 (mp-761481) | 0.5021 | 0.067 | 4 |
Li2VSiO5 (mp-18860) | 0.4877 | 0.000 | 4 |
TiSiAg2O5 (mp-1094028) | 0.3471 | 0.058 | 4 |
Li4V2SiGeO10 (mp-767460) | 0.5225 | 0.002 | 5 |
Li2CrPO4F (mp-770894) | 0.5674 | 0.151 | 5 |
Li4V2SiGeO10 (mp-774004) | 0.5772 | 0.002 | 5 |
Na5TiP2O9F (mp-559314) | 0.6340 | 0.000 | 5 |
Li5MnP2(O4F)2 (mp-762699) | 0.6532 | 0.036 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ti_pv Si O |
Final Energy/Atom-7.1411 eV |
Corrected Energy-135.4106 eV
Uncorrected energy = -128.5406 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -135.4106 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)