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-3.008 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2TiSiO5 |
Band Gap3.228 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 MauguinPmc21 [26] |
HallP 2c 2 |
Point Groupmm2 |
Crystal Systemorthorhombic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 102.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 102.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 339.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 314.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 276.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 314.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 132.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 339.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 224.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 314.8 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 339.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 276.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 276.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 179.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 264.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 242.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 194.0 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 198.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 194.0 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 104.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 194.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 330.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 339.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 339.5 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 242.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 291.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 134.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 145.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 208.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 208.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 339.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 291.0 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 132.3 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 339.5 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 224.8 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 264.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 179.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 269.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 198.4 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 198.4 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 132.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 224.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 242.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 314.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 330.7 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 314.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 132.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 208.1 |
Al (mp-134) | <1 1 1> | <0 1 0> | 194.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 276.1 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.10816 |
0.06373 | 0.32949 | 0.14045 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.06883 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.36380 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.41 | 0.00 | 0.00 |
0.00 | 3.18 | 0.00 |
0.00 | 0.00 | 3.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.02 | 0.00 | 0.00 |
0.00 | 9.16 | 0.00 |
0.00 | 0.00 | 8.46 |
Polycrystalline dielectric constant
εpoly∞
3.26
|
Polycrystalline dielectric constant
εpoly
9.54
|
Refractive Index n1.81 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na4VO4 (mp-849942) | 0.6301 | 0.000 | 3 |
Sr3MoN4 (mp-570046) | 0.6319 | 0.000 | 3 |
Na4CrO4 (mp-18884) | 0.6217 | 0.006 | 3 |
Na4TiO4 (mp-14726) | 0.6208 | 0.000 | 3 |
Na4GeO4 (mp-2970) | 0.6110 | 0.000 | 3 |
Na2TiGeO5 (mp-6228) | 0.5266 | 0.000 | 4 |
Li2VSiO5 (mp-767251) | 0.4822 | 0.136 | 4 |
Li2FeSiO5 (mp-763746) | 0.5582 | 0.210 | 4 |
Na2TiSiO5 (mp-6138) | 0.5186 | 0.000 | 4 |
TiSiAg2O5 (mp-1094028) | 0.5160 | 0.058 | 4 |
Na5TiP2O9F (mp-559314) | 0.5865 | 0.000 | 5 |
Li5MnP2(O4F)2 (mp-762699) | 0.6929 | 0.036 | 5 |
Li2CrPO4F (mp-633543) | 0.6891 | 0.038 | 5 |
Li2CrPO4F (mp-25508) | 0.7091 | 0.038 | 5 |
Li2TiPO4F (mp-25401) | 0.6913 | 0.322 | 5 |
Li3VCrP2(HO5)2 (mp-767626) | 0.7310 | 0.068 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ti_pv Si O |
Final Energy/Atom-7.1384 eV |
Corrected Energy-270.7241 eV
Uncorrected energy = -256.9841 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -270.7241 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)