Final Magnetic Moment2.001 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-2.391 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density2.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3V2P4(HO8)2 + VP(H2O3)2 + VP3(HO5)2 + PH3O4 + VP2 |
Band Gap2.190 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 MauguinC2/c [15] |
Hall-C 2yc |
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> | <0 0 1> | 225.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 112.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 225.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 112.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 162.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 225.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 225.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 225.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 225.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 225.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 225.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 225.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 225.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 225.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 225.4 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 162.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 225.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 225.4 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 225.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 225.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 225.4 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 225.4 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 225.4 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 225.4 |
NaCl (mp-22862) | <1 1 0> | <0 0 1> | 225.4 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 112.7 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 225.4 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 148.8 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 112.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 -1> | 162.8 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 148.8 |
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 |
---|---|---|---|
LiMn2(PO5)2 (mp-767816) | 0.7406 | 0.075 | 4 |
MnPHO5 (mp-775096) | 0.7436 | 0.022 | 4 |
Li3Sn(PO4)2 (mp-758002) | 0.7102 | 0.045 | 4 |
Li2Bi(PO4)2 (mp-25802) | 0.6577 | 0.058 | 4 |
VCrP2(HO5)2 (mp-766804) | 0.7430 | 0.046 | 5 |
Li6MnV3(PO4)6 (mp-764655) | 0.7290 | 0.137 | 5 |
KMn2P2HO9 (mp-763582) | 0.7427 | 0.016 | 5 |
Mn4Si4SnB2(HO9)2 (mp-743890) | 0.7350 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P H O |
Final Energy/Atom-6.7179 eV |
Corrected Energy-608.1044 eV
-608.1044 eV = -564.3024 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 10.0920 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)