Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.747 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + LiTiVO4 + Li3VO4 + TiO2 |
Band Gap1.388 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 236.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 200.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 328.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 114.9 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 76.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 145.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 268.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 305.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 145.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 291.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 200.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 230.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 306.3 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 138.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 291.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 164.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 138.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 218.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 328.0 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 261.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 145.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 306.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 309.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 328.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 328.0 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 153.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 114.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 344.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 91.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 346.2 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 250.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 291.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 145.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 268.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 236.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 291.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 328.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 145.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 306.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 191.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 276.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 91.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 164.0 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 92.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 306.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 322.5 |
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) |
|||||
---|---|---|---|---|---|
0.22623 | 0.02770 | -0.09755 | 0.13193 | -0.30611 | 0.65280 |
0.36182 | 0.05379 | 0.08307 | -0.16927 | 0.06990 | 0.04053 |
-0.24476 | -0.11561 | -0.27960 | 0.12776 | -0.08292 | 0.13201 |
Piezoelectric Modulus ‖eij‖max0.78890 C/m2 |
Crystallographic Direction vmax |
---|
-5.00000 |
-1.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.25 | 0.46 | 0.33 |
0.46 | 5.24 | -1.89 |
0.33 | -1.89 | 4.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
44.88 | 2.78 | 6.42 |
2.78 | 19.76 | -11.53 |
6.42 | -11.53 | 19.24 |
Polycrystalline dielectric constant
εpoly∞
5.46
|
Polycrystalline dielectric constant
εpoly
27.96
|
Refractive Index n2.34 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2TiN2 (mvc-14558) | 0.4387 | 0.189 | 3 |
Li4V11O22 (mp-762381) | 0.4307 | 0.085 | 3 |
LiFeO3 (mp-763700) | 0.3910 | 0.367 | 3 |
Ti2N2O (mp-776387) | 0.4008 | 0.074 | 3 |
Zr2N2O (mp-776201) | 0.4129 | 0.094 | 3 |
LiTi2VO6 (mp-763712) | 0.1630 | 0.062 | 4 |
LiFe(CoO3)2 (mp-763429) | 0.3062 | 0.060 | 4 |
LiMnCr2O6 (mp-850948) | 0.2818 | 0.097 | 4 |
LiCr2CoO6 (mp-763359) | 0.2735 | 0.096 | 4 |
LiCo2CuO6 (mp-763314) | 0.3071 | 0.112 | 4 |
Sc29S42 (mp-684978) | 0.6619 | 0.231 | 2 |
In6Se7 (mp-567596) | 0.7445 | 0.042 | 2 |
V6O11 (mp-849537) | 0.7448 | 0.048 | 2 |
In6S7 (mp-555853) | 0.6104 | 0.008 | 2 |
Li4Ti4MnCr4O18 (mp-769442) | 0.6197 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.5887 | 0.092 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.6388 | 0.087 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.6332 | 0.085 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6305 | 0.217 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv O |
Final Energy/Atom-7.7547 eV |
Corrected Energy-170.1378 eV
Uncorrected energy = -155.0938 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -170.1378 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)