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-2.466 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO3 + SiO2 + GeO2 |
Band Gap1.856 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 MauguinC222 [21] |
HallC 2 2 |
Point Group222 |
Crystal Systemorthorhombic |
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> | <0 0 1> | 246.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 119.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 336.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 210.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 336.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 277.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 203.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 246.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 238.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 277.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 277.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 168.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 294.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 298.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 336.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 294.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 92.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 1> | 277.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 294.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 126.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 164.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 277.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 277.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 294.1 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 277.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 42.4 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 42.0 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 126.0 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 277.1 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 294.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 179.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 336.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 164.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 164.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 336.1 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 277.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 179.1 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 298.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 339.5 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 168.0 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 336.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 297.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 294.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 179.1 |
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 | 0.21659 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03426 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.21659 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.61 | 0.00 | 0.00 |
0.00 | 4.36 | 0.00 |
0.00 | 0.00 | 3.07 |
Dielectric Tensor εij (total) |
||
---|---|---|
17.03 | 0.00 | 0.00 |
0.00 | 13.95 | 0.00 |
0.00 | 0.00 | 8.01 |
Polycrystalline dielectric constant
εpoly∞
4.01
|
Polycrystalline dielectric constant
εpoly
12.99
|
Refractive Index n2.00 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr3(AsO4)2 (mp-755771) | 0.5372 | 0.033 | 3 |
V3(PO4)2 (mp-769535) | 0.4741 | 0.079 | 3 |
Zn3(PO4)2 (mp-972439) | 0.4973 | 0.040 | 3 |
Mn3(PO4)2 (mp-565657) | 0.4377 | 0.005 | 3 |
Sr3(AsO4)2 (mp-771216) | 0.5155 | 0.063 | 3 |
LiVGeO5 (mp-763317) | 0.1450 | 0.050 | 4 |
LiVSiO5 (mp-763247) | 0.1782 | 0.070 | 4 |
NaVPO5 (mp-765748) | 0.4886 | 0.030 | 4 |
LiTiVO5 (mp-771857) | 0.1871 | 0.083 | 4 |
Li3V2(GeO5)2 (mp-25634) | 0.4863 | 0.064 | 4 |
LiMnPO4F (mp-762683) | 0.6379 | 0.211 | 5 |
Li2V2SiGeO10 (mp-767479) | 0.0724 | 0.060 | 5 |
FeCoPO4F (mp-705338) | 0.5857 | 0.007 | 5 |
LiCrPO4F (mp-762791) | 0.6867 | 0.087 | 5 |
Y4Ti13Si2(SbO14)2 (mvc-9261) | 0.6516 | 0.397 | 5 |
Li3MnVP2(HO5)2 (mp-765960) | 0.7357 | 0.045 | 6 |
Li3VFeP2(HO5)2 (mp-765312) | 0.7395 | 0.139 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si Ge_d O |
Final Energy/Atom-6.9107 eV |
Corrected Energy-120.9586 eV
-120.9586 eV = -110.5717 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 3.3640 eV (MP Advanced 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)