Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.981 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VF6 + V2O3 + LiF |
Band Gap1.682 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 MauguinPc [7] |
HallP 2yc |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 83.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 29.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 306.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 207.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 222.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 306.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 250.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 275.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 111.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 147.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 177.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 147.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 29.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 83.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 207.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 266.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 324.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 275.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 236.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 127.7 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 213.3 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 162.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 324.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 139.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 212.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 275.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 275.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 255.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 199.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 162.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 222.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 162.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 348.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 266.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 289.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 284.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 255.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 147.8 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 266.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 236.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 236.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 284.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 284.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 199.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 244.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 275.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 250.6 |
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) |
|||||
---|---|---|---|---|---|
-0.00326 | -0.00211 | -0.00142 | 0.00000 | 0.02765 | 0.45036 |
1.38839 | 1.48480 | 0.94557 | 0.20394 | -0.00222 | -0.00211 |
0.30946 | 0.36021 | 0.26065 | 0.18460 | 0.00000 | -0.00114 |
Piezoelectric Modulus ‖eij‖max2.31878 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.82 | -0.00 | -0.00 |
-0.00 | 3.47 | -0.55 |
-0.00 | -0.55 | 2.73 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.34 | -0.02 | -0.01 |
-0.02 | 14.14 | -1.19 |
-0.01 | -1.19 | 7.49 |
Polycrystalline dielectric constant
εpoly∞
3.01
|
Polycrystalline dielectric constant
εpoly
9.66
|
Refractive Index n1.73 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2Cd2O3 (mp-761024) | 0.3973 | 0.006 | 3 |
Li2FeF4 (mp-849493) | 0.3818 | 0.029 | 3 |
MnAlO3 (mp-774250) | 0.3933 | 0.046 | 3 |
Li2VF4 (mp-778294) | 0.3658 | 0.063 | 3 |
LiMnF3 (mp-777951) | 0.3874 | 0.021 | 3 |
LiMn3(O2F)2 (mp-767123) | 0.3347 | 0.093 | 4 |
LiV3O5F (mp-765532) | 0.3339 | 0.071 | 4 |
Li2V2OF5 (mp-765272) | 0.3943 | 0.075 | 4 |
LiFe7(OF3)3 (mp-778564) | 0.4055 | 0.062 | 4 |
Li4Mn(TeO4)3 (mp-771794) | 0.3665 | 0.065 | 4 |
Fe2O3 (mp-777192) | 0.5947 | 0.123 | 2 |
Sr4N3 (mp-685023) | 0.5142 | 0.191 | 2 |
Mn2O3 (mp-565203) | 0.6000 | 0.000 | 2 |
LiP5 (mp-32760) | 0.6193 | 0.099 | 2 |
MoP4 (mp-11508) | 0.6024 | 0.000 | 2 |
Li4NbFe(WO6)2 (mp-850102) | 0.4564 | 0.022 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.4448 | 0.028 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.4422 | 0.058 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.4261 | 0.060 | 5 |
Li4MnV2WO12 (mp-773239) | 0.3901 | 0.090 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-5.7990 eV |
Corrected Energy-85.9541 eV
-85.9541 eV = -81.1855 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 1.4046 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)