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 OrderingAFM |
Formation Energy / Atom-3.048 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density2.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2VOF4 + LiF |
Band Gap2.780 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 48.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 203.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 145.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 241.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 243.0 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 67.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 234.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 194.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 117.1 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 47.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 26.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 162.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 -1> | 169.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 203.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 195.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 67.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 187.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 142.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 142.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 322.1 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 284.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 145.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 243.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 284.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 134.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 295.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 233.0 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 145.8 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 162.7 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 338.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 195.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 340.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 312.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 312.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 268.4 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 225.5 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 348.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 195.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 214.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 268.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 195.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 214.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 134.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 162.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 268.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 201.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 201.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 -1> | 112.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 187.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 97.2 |
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 |
---|---|---|---|
UCd3O6 (mp-754725) | 0.4521 | 0.015 | 3 |
Li3CuF6 (mp-759901) | 0.5045 | 0.056 | 3 |
MgSbO3 (mvc-13644) | 0.4879 | 0.198 | 3 |
Ta2Zn4O9 (mp-778795) | 0.4247 | 0.101 | 3 |
LiCuF3 (mp-752701) | 0.5123 | 0.018 | 3 |
PrMg(BiO3)2 (mvc-9244) | 0.3770 | 0.157 | 4 |
HoZn(SnO3)2 (mvc-9957) | 0.4241 | 0.163 | 4 |
HoMg(SbO3)2 (mvc-9879) | 0.3592 | 0.295 | 4 |
HoMg(SnO3)2 (mvc-9914) | 0.4599 | 0.208 | 4 |
HoMg(BiO3)2 (mvc-9870) | 0.4106 | 0.165 | 4 |
V3O5 (mp-714914) | 0.6357 | 0.004 | 2 |
V3O5 (mp-714911) | 0.6336 | 0.003 | 2 |
V3O5 (mp-622497) | 0.6335 | 0.004 | 2 |
V5O9 (mp-714932) | 0.6446 | 0.017 | 2 |
V5O9 (mp-704305) | 0.6206 | 0.008 | 2 |
Li4NbFe(WO6)2 (mp-850102) | 0.5140 | 0.019 | 5 |
Li4MnNb(WO6)2 (mp-771868) | 0.4945 | 0.027 | 5 |
LaMgFeWO6 (mvc-9002) | 0.4838 | 0.079 | 5 |
LaMgCrBiO6 (mvc-9861) | 0.4976 | 0.793 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.4860 | 0.060 | 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-5.4955 eV |
Corrected Energy-229.3583 eV
-229.3583 eV = -219.8211 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 2.8092 eV (MP Anion 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)