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-2.603 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. |
Density2.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV(PO3)4 + LiVP2O7 + LiPO3 + VP2 |
Band Gap2.589 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 MauguinP6c2 [188] |
HallP 6c 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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> | 328.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 328.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 255.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 255.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 182.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 252.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 182.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 109.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 109.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 182.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 255.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 182.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 146.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 126.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 291.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 182.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 252.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.5 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 291.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 255.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 255.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 182.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 315.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 189.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 255.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 291.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 126.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 146.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 219.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 189.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 291.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 255.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 252.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 145.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 109.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 315.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 182.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 109.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 126.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 109.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 291.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 255.5 |
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 |
---|---|---|---|
V3(P2O7)2 (mp-32416) | 0.4628 | 0.032 | 3 |
Sb2(SeO4)3 (mp-779462) | 0.4481 | 0.087 | 3 |
Cr(PO3)2 (mp-850118) | 0.4276 | 0.041 | 3 |
Cu2(SO4)3 (mp-768512) | 0.4592 | 0.017 | 3 |
Bi2(PO4)3 (mp-26286) | 0.4595 | 0.081 | 3 |
LiNi(PO3)3 (mp-861183) | 0.2630 | 0.055 | 4 |
LiSn(PO3)3 (mp-26897) | 0.1564 | 0.044 | 4 |
LiFe(PO3)3 (mp-762626) | 0.1059 | 0.053 | 4 |
LiMn(PO3)3 (mp-540471) | 0.0654 | 0.048 | 4 |
KCa(PO3)3 (mp-11625) | 0.4069 | 0.000 | 4 |
Cr3O8 (mp-782705) | 0.6908 | 0.053 | 2 |
Mn3VTe2(PO4)6 (mp-782657) | 0.5171 | 0.086 | 5 |
V3FeSb2(PO4)6 (mp-762598) | 0.5309 | 0.074 | 5 |
K2CoP2WO10 (mp-645301) | 0.4467 | 0.000 | 5 |
Mn3CrTe2(PO4)6 (mp-767922) | 0.4998 | 0.086 | 5 |
MnCr3Te2(PO4)6 (mp-765202) | 0.5130 | 0.089 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.6821 | 0.065 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6833 | 0.255 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.6904 | 0.009 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6994 | 0.030 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6345 | 0.001 | 6 |
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-7.1574 eV |
Corrected Energy-216.4138 eV
-216.4138 eV = -200.4085 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction) - 3.3640 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)