Final Magnetic Moment2.000 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-2.657 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 |
Band Gap2.598 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 230.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 230.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 197.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 269.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 219.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 164.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 329.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 275.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 131.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 87.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 219.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 230.0 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 262.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 219.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 219.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 168.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 274.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 230.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 274.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 44.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 235.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 307.7 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 275.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 274.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 131.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 294.1 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 219.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 262.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 219.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 131.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 176.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 181.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 329.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 262.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 58.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 262.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 294.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 271.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 295.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 263.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 230.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 219.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 262.9 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 295.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 294.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 262.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 361.5 |
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 |
---|---|---|---|
Cu4(PO4)3 (mp-673151) | 0.6337 | 0.039 | 3 |
Co3(PO4)4 (mp-694587) | 0.6363 | 0.142 | 3 |
Mn4(PO4)3 (mp-540071) | 0.5924 | 0.035 | 3 |
Cr2P2O7 (mp-705599) | 0.6510 | 0.000 | 3 |
Cr4(PO4)3 (mp-774538) | 0.6516 | 0.324 | 3 |
LiFeP2O7 (mp-762487) | 0.4339 | 0.214 | 4 |
LiNiP2O7 (mp-765968) | 0.3639 | 0.101 | 4 |
LiMnP2O7 (mp-31926) | 0.4340 | 0.021 | 4 |
ZnNiP2O7 (mvc-6988) | 0.4529 | 0.019 | 4 |
LiCoP2O7 (mp-540355) | 0.4530 | 0.090 | 4 |
Mg5Al4Fe(SiO4)6 (mp-743769) | 0.7295 | 0.280 | 5 |
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-7.1890 eV |
Corrected Energy-171.3536 eV
-171.3536 eV = -158.1576 eV (uncorrected energy) - 9.8321 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)