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-2.372 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density2.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2SO4 + Na2SO4 |
Band Gap5.538 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 MauguinP31c [159] |
HallP 3 2c |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 309.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 261.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 209.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 209.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 209.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 52.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.0 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 280.1 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 280.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 77.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 104.5 |
BN (mp-984) | <1 1 1> | <1 0 0> | 309.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 209.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 309.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 232.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 186.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 209.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 209.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 232.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 261.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 232.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 209.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 156.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 209.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 209.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 261.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 232.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 209.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 313.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 156.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 232.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 186.7 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 280.1 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 93.4 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 209.0 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 52.3 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 209.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 309.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 232.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 186.7 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 186.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 261.3 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 209.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 232.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 232.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 209.0 |
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) |
|||||
---|---|---|---|---|---|
-0.06028 | 0.06028 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.06028 |
0.01075 | 0.01075 | 0.04059 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.08525 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.27 | -0.00 | 0.00 |
-0.00 | 2.27 | 0.00 |
0.00 | 0.00 | 2.30 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.12 | -0.00 | 0.00 |
-0.00 | 6.12 | -0.00 |
0.00 | -0.00 | 7.53 |
Polycrystalline dielectric constant
εpoly∞
2.28
|
Polycrystalline dielectric constant
εpoly
6.59
|
Refractive Index n1.51 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sn4P2O9 (mp-766979) | 0.4796 | 0.025 | 3 |
Hg9(AsO4)4 (mp-541164) | 0.4602 | 0.013 | 3 |
Hg9(PO4)4 (mp-542054) | 0.4937 | 0.014 | 3 |
Hg3PO4 (mp-29709) | 0.5004 | 0.011 | 3 |
Cr2(Hg2O3)3 (mp-566883) | 0.5085 | 0.066 | 3 |
LiSnPO4 (mp-26725) | 0.4089 | 0.035 | 4 |
KFePO4 (mp-565967) | 0.5800 | 0.000 | 4 |
NaVTeO5 (mp-18897) | 0.5724 | 0.000 | 4 |
LiSnPO4 (mp-757590) | 0.4857 | 0.064 | 4 |
LiCaPO4 (mp-16804) | 0.3279 | 0.004 | 4 |
Ga2I3 (mp-636675) | 0.7495 | 0.000 | 2 |
GaBr2 (mp-650841) | 0.7462 | 0.010 | 2 |
LiBeH5(NF2)2 (mp-721303) | 0.5264 | 0.081 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.5686 | 0.087 | 5 |
SrMgSn(PO4)2 (mvc-2716) | 0.5324 | 0.077 | 5 |
SrZnSn(PO4)2 (mvc-2777) | 0.5105 | 0.080 | 5 |
KNaLi2(SO4)2 (mp-14484) | 0.4748 | 0.000 | 5 |
Na2LiCaVP2O9 (mp-763838) | 0.6945 | 0.090 | 6 |
NaSnPHO4F (mp-766448) | 0.6724 | 0.015 | 6 |
LiPH4NO3F (mp-720554) | 0.6570 | 0.014 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.6730 | 0.006 | 6 |
NaCaBeSi2O6F (mp-560721) | 0.7069 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Li_sv S O |
Final Energy/Atom-5.7458 eV |
Corrected Energy-262.1611 eV
-262.1611 eV = -241.3254 eV (uncorrected energy) - 20.8357 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)