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-2.909 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. |
Density4.41 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.377 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.000 | 70.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.000 | 283.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.003 | 70.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.006 | 94.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.009 | 307.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.013 | 23.6 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.018 | 260.0 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.023 | 307.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.023 | 94.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.025 | 165.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.030 | 165.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.031 | 307.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.034 | 141.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.034 | 307.1 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.037 | 118.1 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.044 | 141.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.057 | 165.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.069 | 165.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.070 | 165.4 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.074 | 259.9 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.075 | 212.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.075 | 309.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.078 | 283.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.084 | 307.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.091 | 283.5 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.095 | 354.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.096 | 189.0 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.123 | 232.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.129 | 283.5 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 1> | 0.129 | 77.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.132 | 165.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 1 1> | 0.144 | 130.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.144 | 232.5 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.151 | 155.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.153 | 73.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 1 0> | 0.153 | 127.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.160 | 283.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.164 | 212.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.168 | 330.7 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.169 | 309.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.176 | 283.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.178 | 354.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.180 | 295.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.181 | 47.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.182 | 283.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.189 | 147.6 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.209 | 283.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.211 | 283.5 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 0.211 | 260.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.212 | 141.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
182 | 57 | 60 | 11 | 0 | 0 |
57 | 182 | 60 | -11 | 0 | 0 |
60 | 60 | 208 | 0 | 0 | 0 |
11 | -11 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 11 |
0 | 0 | 0 | 0 | 11 | 62 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | -1.7 | -1.4 | -1.9 | 0 | 0 |
-1.7 | 6.6 | -1.4 | 1.9 | 0 | 0 |
-1.4 | -1.4 | 5.6 | 0 | 0 | 0 |
-1.9 | 1.9 | 0 | 21.1 | 0 | 0 |
0 | 0 | 0 | 0 | 21.1 | -3.7 |
0 | 0 | 0 | 0 | -3.7 | 16.7 |
Shear Modulus GV59 GPa |
Bulk Modulus KV103 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH102 GPa |
Elastic Anisotropy0.28 |
Poisson's Ratio0.26 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 3.82968 | -2.44465 |
-2.44465 | 2.44465 | 0.00000 | 3.82969 | 0.00000 | 0.00000 |
0.37040 | 0.37040 | 1.83746 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max5.15937 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.54 | 0.00 | 0.00 |
0.00 | 5.54 | 0.00 |
0.00 | 0.00 | 5.19 |
Dielectric Tensor εij (total) |
||
---|---|---|
41.50 | 0.00 | 0.00 |
0.00 | 41.50 | 0.00 |
0.00 | 0.00 | 23.58 |
Polycrystalline dielectric constant
εpoly∞
5.43
|
Polycrystalline dielectric constant
εpoly
35.53
|
Refractive Index n2.33 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnPbO3 (mp-1078329) | 0.1921 | 0.023 | 3 |
TiZnO3 (mp-1078470) | 0.1220 | 0.055 | 3 |
TiMnO3 (mp-19376) | 0.1646 | 0.036 | 3 |
TiMnO3 (mp-819044) | 0.1697 | 0.036 | 3 |
TiFeO3 (mp-556816) | 0.1946 | 0.032 | 3 |
Li3MnNb4O12 (mp-782651) | 0.3018 | 0.185 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.2246 | 0.089 | 4 |
Li3Nb4FeO12 (mp-771984) | 0.2404 | 0.030 | 4 |
Li13Nb14ZnO42 (mp-768142) | 0.2410 | 0.008 | 4 |
LiCoOF2 (mp-849507) | 0.3022 | 0.345 | 4 |
Sc2O3 (mp-755313) | 0.3609 | 0.039 | 2 |
Y2O3 (mp-754759) | 0.3690 | 0.051 | 2 |
Cr3N2 (mp-1014444) | 0.3750 | 0.155 | 2 |
Ga2O3 (mp-1243) | 0.3458 | 0.030 | 2 |
In2O3 (mp-22323) | 0.3541 | 0.029 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.4733 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.5674 | 0.081 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6165 | 0.088 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5540 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5933 | 0.181 | 5 |
Explore more synthesis descriptions for materials of composition LiNbO3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv O |
Final Energy/Atom-7.8581 eV |
Corrected Energy-82.7034 eV
Uncorrected energy = -78.5814 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -82.7034 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)