Final Magnetic Moment2.988 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.616 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density2.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 + LiPO3 + V(PO3)3 + P |
Band Gap2.896 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <1 0 1> | <1 0 -1> | 218.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 186.8 |
AlN (mp-661) | <1 1 1> | <1 -1 -1> | 229.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 214.7 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 -1> | 306.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 270.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 200.0 |
AlN (mp-661) | <1 0 1> | <1 -1 0> | 124.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 250.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 327.9 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 286.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 286.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 270.2 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 218.6 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 249.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 250.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 297.4 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 242.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 250.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 200.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 324.9 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 286.2 |
KCl (mp-23193) | <1 1 0> | <1 1 -1> | 286.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 270.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 229.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 286.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 0> | 312.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 216.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 312.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 270.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 327.9 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 249.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 164.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 270.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 108.1 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 143.1 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 286.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 218.6 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 306.0 |
LiF (mp-1138) | <1 1 1> | <1 -1 0> | 312.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 270.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 286.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 216.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 324.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 350.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 297.4 |
GaSe (mp-1943) | <1 1 1> | <1 -1 -1> | 229.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 270.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 270.2 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 273.3 |
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 |
---|---|---|---|
VBiO5 (mvc-10959) | 0.7286 | 0.355 | 3 |
NaPO3 (mp-555118) | 0.6209 | 0.000 | 3 |
MgTe2O7 (mvc-6996) | 0.7294 | 0.249 | 3 |
Co3(AsO4)4 (mvc-6165) | 0.6574 | 0.214 | 3 |
Li4Mn(PO3)6 (mp-782696) | 0.2842 | 0.064 | 4 |
Li3Sn(PO3)6 (mp-673096) | 0.4632 | 0.087 | 4 |
Li4Ni(PO3)6 (mp-861126) | 0.3423 | 0.104 | 4 |
Li4Fe(PO3)6 (mp-762422) | 0.4216 | 0.147 | 4 |
Li4Cu(PO3)6 (mp-760683) | 0.4656 | 0.050 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-6.8901 eV |
Corrected Energy-213.8796 eV
Uncorrected energy = -199.8136 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Composition-based energy adjustment (-1.700 eV/atom x 1.0 atoms) = -1.7000 eV
Corrected energy = -213.8796 eV
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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)