Final Magnetic Moment1.837 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-2.400 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density2.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2P2O7 + LiPO3 |
Band Gap0.256 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 MauguinP2/c [13] |
Hall-P 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 358.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 143.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 358.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 286.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 179.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 268.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 143.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 288.9 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 268.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 143.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 286.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 179.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 286.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 107.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 286.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 179.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 107.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 286.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 246.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 250.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 71.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 286.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 107.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 143.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 358.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 143.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 143.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 179.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 288.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 322.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 152.0 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 152.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 179.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 286.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 286.5 |
C (mp-66) | <1 0 0> | <1 0 1> | 128.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 322.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 257.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 179.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 322.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 179.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 71.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 214.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 250.7 |
BN (mp-984) | <1 1 0> | <0 1 0> | 268.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 322.4 |
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 |
---|---|---|---|
Cu3(P2O7)2 (mp-673105) | 0.7066 | 0.000 | 3 |
Cu4(PO4)3 (mp-26742) | 0.6595 | 0.028 | 3 |
FeSiO3 (mp-650392) | 0.6532 | 0.821 | 3 |
Li4Mo5O17 (mp-562247) | 0.6688 | 0.020 | 3 |
MnSiO3 (mp-565815) | 0.6554 | 0.007 | 3 |
Li3Co2P5O16 (mp-585240) | 0.4916 | 0.081 | 4 |
Li3Co2P5O16 (mp-31618) | 0.4896 | 0.081 | 4 |
Li3Cr2P5O16 (mp-31730) | 0.2128 | 0.032 | 4 |
Li3Fe2P5O16 (mp-31885) | 0.4299 | 0.141 | 4 |
Li3Mn2P5O16 (mp-31986) | 0.4152 | 0.019 | 4 |
Li3MnV(PO4)3 (mp-779876) | 0.6731 | 0.219 | 5 |
Li2MnV(P2O7)2 (mp-778770) | 0.6877 | 0.172 | 5 |
Li2MnV(P2O7)2 (mp-850939) | 0.6957 | 0.013 | 5 |
Li3MnV(PO4)3 (mp-779367) | 0.6325 | 0.145 | 5 |
Li2MnV(P2O7)2 (mp-774358) | 0.6968 | 0.130 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Cu_pv P O |
Final Energy/Atom-6.5891 eV |
Corrected Energy-364.6162 eV
Uncorrected energy = -342.6322 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -364.6162 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)