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-3.093 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.062 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3VF6 + VF3 |
Band Gap2.036 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 |
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> | 199.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 175.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 183.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 53.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 41.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 208.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 166.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 125.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 250.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 83.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 333.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 166.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 43.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 53.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 270.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 219.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 166.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 131.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 351.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 291.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 131.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 263.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 166.7 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 215.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 208.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 208.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 307.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 125.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 175.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 266.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 87.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 131.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 307.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 215.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 333.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 53.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 323.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 215.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 333.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 131.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 183.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 332.6 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 244.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 263.3 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 215.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 244.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 323.3 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 161.6 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaCrF4 (mp-560001) | 0.3929 | 0.000 | 3 |
TaBiO4 (mp-560261) | 0.4207 | 0.000 | 3 |
NaFeF4 (mp-556098) | 0.4223 | 0.000 | 3 |
NaCrF4 (mp-608646) | 0.4025 | 0.000 | 3 |
NaFeF4 (mp-618239) | 0.4237 | 0.000 | 3 |
NaNb(OF)2 (mp-555305) | 0.6518 | 0.000 | 4 |
Ba6Ti7Nb9O42 (mp-773061) | 0.6566 | 0.002 | 4 |
AlCu(WO4)2 (mvc-585) | 0.5891 | 0.131 | 4 |
AlAg(WO4)2 (mvc-591) | 0.5930 | 0.186 | 4 |
AlNi(WO4)2 (mvc-613) | 0.5748 | 0.231 | 4 |
Bi3O5 (mp-753707) | 0.5675 | 0.059 | 2 |
Bi3O7 (mvc-9064) | 0.6875 | 0.141 | 2 |
Ta2O5 (mp-10390) | 0.7273 | 0.014 | 2 |
Sb3O7 (mvc-9074) | 0.6650 | 0.112 | 2 |
SbO2 (mp-230) | 0.7270 | 0.000 | 2 |
CsMnMo(OF)3 (mp-699398) | 0.7288 | 0.070 | 5 |
RbNiW(OF)3 (mp-694996) | 0.7292 | 0.079 | 5 |
TiNbTl(O2F)2 (mp-677378) | 0.7093 | 0.039 | 5 |
TiTlWO5F (mp-690560) | 0.6660 | 0.000 | 5 |
LiVTe(WO6)2 (mp-765616) | 0.7110 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Na_pv V_pv F |
Final Energy/Atom-5.4919 eV |
Corrected Energy-138.5330 eV
-138.5330 eV = -131.8050 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction)
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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)