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-1.822 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TeO4 + TeO3 + Nb2O5 |
Band Gap1.455 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 MauguinP2 [3] |
HallP 2y |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 204.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 234.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 251.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 215.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 301.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 286.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 227.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 215.5 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 136.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 156.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 52.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 136.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 208.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 182.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 78.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 260.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 43.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 215.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 68.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 188.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 234.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 227.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 129.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 286.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 260.1 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 251.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 314.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 251.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 130.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 258.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 260.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 234.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 258.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 338.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 86.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 86.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 130.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 78.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 136.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 136.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 251.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 208.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 301.7 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 286.1 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 286.1 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 157.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 234.1 |
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 | -0.05543 | 0.00000 | 0.05326 |
0.08124 | 0.21084 | 0.12873 | 0.00000 | 0.10610 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.24352 | 0.00000 | 0.10243 |
Piezoelectric Modulus ‖eij‖max0.28086 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
8.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.73 | 0.00 | -0.10 |
0.00 | 4.78 | 0.00 |
-0.10 | 0.00 | 3.89 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.31 | 0.00 | 0.18 |
0.00 | 14.81 | 0.00 |
0.18 | 0.00 | 9.57 |
Polycrystalline dielectric constant
εpoly∞
4.46
|
Polycrystalline dielectric constant
εpoly
12.23
|
Refractive Index n2.11 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn3(OF3)2 (mp-767627) | 0.3843 | 0.071 | 3 |
V3(OF3)2 (mp-764432) | 0.4132 | 0.079 | 3 |
V3(OF3)2 (mp-764333) | 0.3995 | 0.058 | 3 |
V2O2F3 (mp-764379) | 0.3998 | 0.059 | 3 |
Mn2O2F3 (mp-766920) | 0.4254 | 0.082 | 3 |
LiNb(TeO4)3 (mp-758389) | 0.3275 | 0.021 | 4 |
LiV(TeO4)3 (mp-766113) | 0.3430 | 0.025 | 4 |
LiSb(TeO4)3 (mp-849732) | 0.3160 | 0.008 | 4 |
LiSb(TeO4)3 (mp-761825) | 0.3091 | 0.001 | 4 |
LiV(TeO4)3 (mp-771866) | 0.3280 | 0.030 | 4 |
V2O5 (mp-624689) | 0.7244 | 0.130 | 2 |
Mn7F18 (mp-765911) | 0.5194 | 0.037 | 2 |
V6F13 (mp-767323) | 0.4998 | 0.043 | 2 |
W3O8 (mvc-788) | 0.5576 | 0.089 | 2 |
Sb2O5 (mvc-8472) | 0.7424 | 0.038 | 2 |
MnFeH4O2F5 (mp-541122) | 0.7049 | 0.000 | 5 |
MnVH4O2F5 (mp-541496) | 0.7140 | 0.005 | 5 |
AlZnH4O2F5 (mp-23768) | 0.7335 | 0.003 | 5 |
MgAlH4O2F5 (mp-24142) | 0.6756 | 0.009 | 5 |
MnGaH4O2F5 (mp-542928) | 0.7100 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv Te O |
Final Energy/Atom-6.0667 eV |
Corrected Energy-111.5606 eV
-111.5606 eV = -103.1331 eV (uncorrected energy) - 8.4275 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)