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-2.604 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3V2P4(HO8)2 + LiVPHO5 + VP + Li3PO4 + H2O |
Band Gap2.085 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 [4] |
HallP 2yb |
Point Group2 |
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> | <0 0 1> | 357.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 119.2 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 223.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 198.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 249.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 198.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 65.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 260.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 124.6 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 311.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 186.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 65.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 186.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 65.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 186.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 119.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 251.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 238.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 65.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 317.8 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 148.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 215.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 143.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 251.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 260.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 317.8 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 249.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 251.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 249.2 |
Te2Mo (mp-602) | <1 1 0> | <1 1 -1> | 297.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 287.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 223.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 130.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 158.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 186.9 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 244.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 195.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 311.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 251.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 65.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 359.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 179.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 179.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 238.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 359.5 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 260.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 186.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 317.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 251.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 267.9 |
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 |
---|---|---|---|
Mn2PO5 (mp-770538) | 0.6082 | 0.011 | 3 |
LiMn2F5 (mp-777631) | 0.5794 | 1.646 | 3 |
Cr5(PO4)4 (mp-540446) | 0.5646 | 0.007 | 3 |
LiFe2F5 (mp-776933) | 0.6470 | 0.224 | 3 |
Cr5(PO4)4 (mp-775246) | 0.5630 | 0.007 | 3 |
Li3Cr2(PO4)3 (mp-775597) | 0.5255 | 0.001 | 4 |
Li2Cr2P2O9 (mp-761438) | 0.5113 | 0.211 | 4 |
Li2V(PO4)2 (mp-540312) | 0.5171 | 0.056 | 4 |
LiCrPO5 (mp-850227) | 0.5254 | 0.138 | 4 |
Li2Co2P2O9 (mp-761973) | 0.4913 | 0.098 | 4 |
Li2FeP2HO8 (mp-767473) | 0.0485 | 0.000 | 5 |
LiFe2P2HO8 (mp-773622) | 0.4502 | 0.032 | 5 |
Li4Ni2P4H3O16 (mp-850115) | 0.4419 | 0.057 | 5 |
Li2MnP2HO8 (mp-781059) | 0.2630 | 0.128 | 5 |
Li3V2P4(HO8)2 (mp-776714) | 0.4557 | 0.000 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6299 | 0.173 | 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-6.8361 eV |
Corrected Energy-412.0250 eV
-412.0250 eV = -382.8237 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 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)