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-2.645 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV(OF)2 |
Band Gap2.766 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 MauguinP21 [4] |
HallP 2yb |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 226.4 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 126.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 77.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 198.2 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 144.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 126.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 155.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 288.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 288.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 90.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 240.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 271.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 90.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 319.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 271.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 244.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 325.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 319.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 67.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 94.6 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 319.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 126.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 271.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 45.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 113.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 221.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 189.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 221.8 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 336.2 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 288.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 158.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 63.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 67.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 94.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 288.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 67.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 94.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 113.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 67.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 113.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 135.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 271.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 271.5 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 144.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 166.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 198.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 193.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 339.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 94.6 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.05015 | 0.00000 | 0.05585 |
0.36321 | -1.08682 | -0.22257 | 0.00000 | 0.04646 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.45996 | 0.00000 | 0.03947 |
Piezoelectric Modulus ‖eij‖max1.16824 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.71 | 0.00 | 0.07 |
0.00 | 2.82 | 0.00 |
0.07 | 0.00 | 2.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.58 | 0.00 | -0.00 |
0.00 | 21.44 | 0.00 |
-0.00 | 0.00 | 7.09 |
Polycrystalline dielectric constant
εpoly∞
2.81
|
Polycrystalline dielectric constant
εpoly
11.04
|
Refractive Index n1.68 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni(IO3)2 (mp-780326) | 0.7050 | 0.272 | 3 |
Hg(TeO3)2 (mp-779690) | 0.6506 | 0.086 | 3 |
Li5GaO2 (mp-558082) | 0.6165 | 0.260 | 3 |
SrFeMoO5 (mp-690817) | 0.5538 | 0.237 | 4 |
LiV(OF)2 (mp-765940) | 0.6737 | 0.063 | 4 |
LiV(OF)2 (mp-765790) | 0.5417 | 0.073 | 4 |
W2O5 (mvc-15895) | 0.6721 | 0.233 | 2 |
Ta2O5 (mvc-13894) | 0.7456 | 0.083 | 2 |
SnF2 (mp-2843) | 0.6690 | 0.002 | 2 |
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-6.0852 eV |
Corrected Energy-81.0179 eV
Uncorrected energy = -73.0219 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -81.0179 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)