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-2.653 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density2.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaTi2(PO4)3 + CO2 + TiO2 + Na2CO3 |
Band Gap2.686 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 105.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 70.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 293.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 117.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 245.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 234.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 175.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 141.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 176.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 176.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 175.9 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 66.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 141.1 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 199.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 246.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 105.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 175.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 317.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 183.9 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 183.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 66.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 199.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 66.6 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 293.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 352.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 246.9 |
BN (mp-984) | <1 1 0> | <0 1 1> | 306.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 308.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 293.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 246.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 141.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 35.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 140.4 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 293.1 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 246.9 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 183.9 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 234.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 150.3 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 266.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 234.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 246.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 58.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 199.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 58.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 35.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 352.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 176.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 141.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.1 |
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 | 0.11551 | 0.00000 | -0.00432 |
0.29124 | -0.58398 | -0.04456 | 0.00000 | -0.09459 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.33814 | 0.00000 | 0.05751 |
Piezoelectric Modulus ‖eij‖max0.66090 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
-3.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.01 | 0.00 | 0.05 |
0.00 | 2.96 | 0.00 |
0.05 | 0.00 | 2.85 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.32 | 0.00 | -0.30 |
0.00 | 9.89 | 0.00 |
-0.30 | 0.00 | 8.00 |
Polycrystalline dielectric constant
εpoly∞
2.94
|
Polycrystalline dielectric constant
εpoly
8.07
|
Refractive Index n1.71 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V2CoO6 (mp-622217) | 0.7463 | 0.021 | 3 |
Bi2B2O7 (mp-756526) | 0.6056 | 0.080 | 3 |
Li2Mo(PO4)2 (mp-540296) | 0.7286 | 0.063 | 4 |
V2B(PO4)3 (mp-578912) | 0.6998 | 0.058 | 4 |
Mg5V2(MoO8)2 (mp-646182) | 0.7120 | 0.023 | 4 |
Cr2B(PO4)3 (mp-565340) | 0.6407 | 0.124 | 4 |
Al2H16S3O20 (mp-850293) | 0.7360 | 0.000 | 4 |
NaHfPCO7 (mp-767535) | 0.2422 | 0.051 | 5 |
NaVSiCO7 (mp-772399) | 0.2727 | 0.088 | 5 |
NaFeCSO7 (mp-770059) | 0.2990 | 0.191 | 5 |
NaCrPCO7 (mp-769599) | 0.3345 | 0.112 | 5 |
NaZrPCO7 (mp-768152) | 0.3019 | 0.040 | 5 |
V2CoH4C4(NO3)2 (mp-603725) | 0.7442 | 0.279 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ti_pv P C O |
Final Energy/Atom-7.5227 eV |
Corrected Energy-175.3314 eV
-175.3314 eV = -165.4993 eV (uncorrected energy) - 9.8321 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)