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-3.172 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.137 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 205.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 213.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 315.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 127.9 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 68.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 205.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 213.1 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 55.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 225.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 90.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 42.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 135.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 275.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 225.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 225.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 170.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 213.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 298.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 186.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 85.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 220.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 340.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 55.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 275.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 330.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 170.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 127.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 45.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 55.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 180.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 220.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 225.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 170.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 340.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 135.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 275.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 225.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 225.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 186.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 301.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 225.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 298.3 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 249.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 270.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 135.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 186.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 248.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 205.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 270.6 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.82 | 0.00 | 0.20 |
0.00 | 3.67 | 0.00 |
0.20 | 0.00 | 3.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.64 | 0.00 | 3.56 |
0.00 | 17.87 | 0.00 |
3.56 | 0.00 | 17.98 |
Polycrystalline dielectric constant
εpoly∞
3.46
|
Polycrystalline dielectric constant
εpoly
15.83
|
Refractive Index n1.86 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbBiO4 (mp-555100) | 0.4747 | 0.000 | 3 |
NaFeF4 (mp-556098) | 0.4898 | 0.000 | 3 |
NaVF4 (mp-627406) | 0.4824 | 0.062 | 3 |
NaCrF4 (mp-608646) | 0.5041 | 0.000 | 3 |
NaFeF4 (mp-618239) | 0.4802 | 0.000 | 3 |
LiNb(OF)2 (mp-769319) | 0.5478 | 0.000 | 4 |
LiV4O5F7 (mp-777719) | 0.6388 | 0.156 | 4 |
LiV(OF)2 (mp-765914) | 0.5685 | 0.098 | 4 |
LiV4O5F7 (mp-777081) | 0.6154 | 0.084 | 4 |
AlAg(WO4)2 (mvc-591) | 0.5263 | 0.186 | 4 |
Nb2O5 (mp-604) | 0.5451 | 0.017 | 2 |
V5O12 (mp-777580) | 0.7344 | 0.071 | 2 |
V2O5 (mp-542844) | 0.5836 | 0.061 | 2 |
Ta2O5 (mp-10390) | 0.5504 | 0.014 | 2 |
LiVTe(WO6)2 (mp-765616) | 0.7423 | 0.048 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Nb_pv O F |
Final Energy/Atom-6.9628 eV |
Corrected Energy-176.2993 eV
Uncorrected energy = -167.1073 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.462 eV/atom x 8.0 atoms) = -3.6960 eV
Corrected energy = -176.2993 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)